1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione

C119H166N8O30 — CID 172944462

IUPAC1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione
SMILESC.C=CCC(=C)C(=O)CC.CC1CCCC1.CC1CCCC1.CCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1.CN.CN1C(=O)CCC1=O.COc1ccc(/C=N/O)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(=O)O)(C(=O)O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(C)=O)(C(C)=O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC3(CC(=O)N(C)C3=O)C2)cc1OC1CCCC1
InChIInChI=1S/C22H29NO7.C20H25NO5.C19H22N2O5.C18H21NO7.C13H17NO3.C8H12O.2C6H12.C5H7NO2.CH5N.CH4/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16;1-13(22)11-20(14(2)23)12-17(21-26-20)15-8-9-18(24-3)19(10-15)25-16-6-4-5-7-16;1-21-17(22)11-19(18(21)23)10-14(20-26-19)12-7-8-15(24-2)16(9-12)25-13-5-3-4-6-13;1-24-14-7-6-11(8-15(14)25-12-4-2-3-5-12)13-9-18(17(22)23,26-19-13)10-16(20)21;1-16-12-7-6-10(9-14-15)8-13(12)17-11-4-2-3-5-11;1-4-6-7(3)8(9)5-2;2*1-6-4-2-3-5-6;1-6-4(7)2-3-5(6)8;1-2;/h10-12,16H,4-9,13-14H2,1-3H3;8-10,16H,4-7,11-12H2,1-3H3;7-9,13H,3-6,10-11H2,1-2H3;6-8,12H,2-5,9-10H2,1H3,(H,20,21)(H,22,23);6-9,11,15H,2-5H2,1H3;4H,1,3,5-6H2,2H3;2*6H,2-5H2,1H3;2-3H2,1H3;2H2,1H3;1H4/b;;;;14-9+;;;;;;
InChIKeyGDWAVUQLZGXGPS-NGSOFQERSA-N
MW2188.66 g/mol
LogP20.84
Rot. Bonds35

About 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione

1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione (PubChem CID 172944462) has the molecular formula C119H166N8O30 and a molecular weight of 2188.66 g/mol. Its IUPAC name is 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione
PubChem CID172944462
Molecular FormulaC119H166N8O30
Molecular Weight2188.66 g/mol
Exact Mass2187.17
IUPAC Name1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione
SMILESC.C=CCC(=C)C(=O)CC.CC1CCCC1.CC1CCCC1.CCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1.CN.CN1C(=O)CCC1=O.COc1ccc(/C=N/O)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(=O)O)(C(=O)O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(C)=O)(C(C)=O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC3(CC(=O)N(C)C3=O)C2)cc1OC1CCCC1
InChIInChI=1S/C22H29NO7.C20H25NO5.C19H22N2O5.C18H21NO7.C13H17NO3.C8H12O.2C6H12.C5H7NO2.CH5N.CH4/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16;1-13(22)11-20(14(2)23)12-17(21-26-20)15-8-9-18(24-3)19(10-15)25-16-6-4-5-7-16;1-21-17(22)11-19(18(21)23)10-14(20-26-19)12-7-8-15(24-2)16(9-12)25-13-5-3-4-6-13;1-24-14-7-6-11(8-15(14)25-12-4-2-3-5-12)13-9-18(17(22)23,26-19-13)10-16(20)21;1-16-12-7-6-10(9-14-15)8-13(12)17-11-4-2-3-5-11;1-4-6-7(3)8(9)5-2;2*1-6-4-2-3-5-6;1-6-4(7)2-3-5(6)8;1-2;/h10-12,16H,4-9,13-14H2,1-3H3;8-10,16H,4-7,11-12H2,1-3H3;7-9,13H,3-6,10-11H2,1-2H3;6-8,12H,2-5,9-10H2,1H3,(H,20,21)(H,22,23);6-9,11,15H,2-5H2,1H3;4H,1,3,5-6H2,2H3;2*6H,2-5H2,1H3;2-3H2,1H3;2H2,1H3;1H4/b;;;;14-9+;;;;;;
InChIKeyGDWAVUQLZGXGPS-NGSOFQERSA-N
XLogP20.84
TPSA490.44 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002188.66
LogP ≤ 520.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione (CID 172944462) is 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione is C.C=CCC(=C)C(=O)CC.CC1CCCC1.CC1CCCC1.CCOC(=O)CC1(C(=O)OCC)CC(c2ccc(OC)c(OC3CCCC3)c2)=NO1.CN.CN1C(=O)CCC1=O.COc1ccc(/C=N/O)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(=O)O)(C(=O)O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC(CC(C)=O)(C(C)=O)C2)cc1OC1CCCC1.COc1ccc(C2=NOC3(CC(=O)N(C)C3=O)C2)cc1OC1CCCC1.
What is the InChIKey of 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione?
The InChIKey is GDWAVUQLZGXGPS-NGSOFQERSA-N. The full InChI is InChI=1S/C22H29NO7.C20H25NO5.C19H22N2O5.C18H21NO7.C13H17NO3.C8H12O.2C6H12.C5H7NO2.CH5N.CH4/c1-4-27-20(24)14-22(21(25)28-5-2)13-17(23-30-22)15-10-11-18(26-3)19(12-15)29-16-8-6-7-9-16;1-13(22)11-20(14(2)23)12-17(21-26-20)15-8-9-18(24-3)19(10-15)25-16-6-4-5-7-16;1-21-17(22)11-19(18(21)23)10-14(20-26-19)12-7-8-15(24-2)16(9-12)25-13-5-3-4-6-13;1-24-14-7-6-11(8-15(14)25-12-4-2-3-5-12)13-9-18(17(22)23,26-19-13)10-16(20)21;1-16-12-7-6-10(9-14-15)8-13(12)17-11-4-2-3-5-11;1-4-6-7(3)8(9)5-2;2*1-6-4-2-3-5-6;1-6-4(7)2-3-5(6)8;1-2;/h10-12,16H,4-9,13-14H2,1-3H3;8-10,16H,4-7,11-12H2,1-3H3;7-9,13H,3-6,10-11H2,1-2H3;6-8,12H,2-5,9-10H2,1H3,(H,20,21)(H,22,23);6-9,11,15H,2-5H2,1H3;4H,1,3,5-6H2,2H3;2*6H,2-5H2,1H3;2-3H2,1H3;2H2,1H3;1H4/b;;;;14-9+;;;;;;.
What are the key properties of 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione?
1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione has a molecular weight of 2188.66 g/mol, XLogP of 20.84, 35 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-acetyl-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazol-5-yl]propan-2-one;5-(carboxymethyl)-3-(3-cyclopentyloxy-4-methoxyphenyl)-4H-1,2-oxazole-5-carboxylic acid;(NE)-N-[(3-cyclopentyloxy-4-methoxyphenyl)methylidene]hydroxylamine;3-(3-cyclopentyloxy-4-methoxyphenyl)-7-methyl-1-oxa-2,7-diazaspiro[4.4]non-2-ene-6,8-dione;ethyl 3-(3-cyclopentyloxy-4-methoxyphenyl)-5-(2-ethoxy-2-oxoethyl)-4H-1,2-oxazole-5-carboxylate;methanamine;methane;bis(methylcyclopentane);4-methylidenehept-6-en-3-one;1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 172944462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).