5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione

C91H93N3O25 — CID 162024264

IUPAC5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione
SMILESCC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.CC(=O)c1coc(C(=O)O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(C=O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(CCc2ccccc2)c(OCc2ccccc2)c1=O.COCCNC(=O)c1occ(C(C)=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H20O4.C18H19NO6.C15H19NO3.C15H12O6.C15H12O5.C6H11NO/c1-16(23)19-15-25-20(13-12-17-8-4-2-5-9-17)22(21(19)24)26-14-18-10-6-3-7-11-18;1-12(20)14-11-25-17(18(22)19-8-9-23-2)16(15(14)21)24-10-13-6-4-3-5-7-13;1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;1-9(16)11-8-21-14(15(18)19)13(12(11)17)20-7-10-5-3-2-4-6-10;1-10(17)12-9-19-13(7-16)15(14(12)18)20-8-11-5-3-2-4-6-11;1-6(8)4-5-7(2)3/h2-11,15H,12-14H2,1H3;3-7,11H,8-10H2,1-2H3,(H,19,22);4-9H,10-11H2,1-3H3;2-6,8H,7H2,1H3,(H,18,19);2-7,9H,8H2,1H3;4-5H,1-3H3/b;;14-9+;;;5-4+
InChIKeyYVDSWXYBSCVGHA-FRZYOSQKSA-N
MW1628.74 g/mol
LogP12.82
Rot. Bonds34

About 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione

5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione (PubChem CID 162024264) has the molecular formula C91H93N3O25 and a molecular weight of 1628.74 g/mol. Its IUPAC name is 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione.

Molecular Properties

Compound Name5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione
PubChem CID162024264
Molecular FormulaC91H93N3O25
Molecular Weight1628.74 g/mol
Exact Mass1627.61
IUPAC Name5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione
SMILESCC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.CC(=O)c1coc(C(=O)O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(C=O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(CCc2ccccc2)c(OCc2ccccc2)c1=O.COCCNC(=O)c1occ(C(C)=O)c(=O)c1OCc1ccccc1
InChIInChI=1S/C22H20O4.C18H19NO6.C15H19NO3.C15H12O6.C15H12O5.C6H11NO/c1-16(23)19-15-25-20(13-12-17-8-4-2-5-9-17)22(21(19)24)26-14-18-10-6-3-7-11-18;1-12(20)14-11-25-17(18(22)19-8-9-23-2)16(15(14)21)24-10-13-6-4-3-5-7-13;1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;1-9(16)11-8-21-14(15(18)19)13(12(11)17)20-7-10-5-3-2-4-6-10;1-10(17)12-9-19-13(7-16)15(14(12)18)20-8-11-5-3-2-4-6-11;1-6(8)4-5-7(2)3/h2-11,15H,12-14H2,1H3;3-7,11H,8-10H2,1-2H3,(H,19,22);4-9H,10-11H2,1-3H3;2-6,8H,7H2,1H3,(H,18,19);2-7,9H,8H2,1H3;4-5H,1-3H3/b;;14-9+;;;5-4+
InChIKeyYVDSWXYBSCVGHA-FRZYOSQKSA-N
XLogP12.82
TPSA385.66 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001628.74
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione?
The IUPAC name of 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione (CID 162024264) is 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione.
What is the SMILES notation for 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione?
The canonical SMILES for 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione is CC(=O)/C(=C\N(C)C)C(=O)COCc1ccccc1.CC(=O)/C=C/N(C)C.CC(=O)c1coc(C(=O)O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(C=O)c(OCc2ccccc2)c1=O.CC(=O)c1coc(CCc2ccccc2)c(OCc2ccccc2)c1=O.COCCNC(=O)c1occ(C(C)=O)c(=O)c1OCc1ccccc1.
What is the InChIKey of 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione?
The InChIKey is YVDSWXYBSCVGHA-FRZYOSQKSA-N. The full InChI is InChI=1S/C22H20O4.C18H19NO6.C15H19NO3.C15H12O6.C15H12O5.C6H11NO/c1-16(23)19-15-25-20(13-12-17-8-4-2-5-9-17)22(21(19)24)26-14-18-10-6-3-7-11-18;1-12(20)14-11-25-17(18(22)19-8-9-23-2)16(15(14)21)24-10-13-6-4-3-5-7-13;1-12(17)14(9-16(2)3)15(18)11-19-10-13-7-5-4-6-8-13;1-9(16)11-8-21-14(15(18)19)13(12(11)17)20-7-10-5-3-2-4-6-10;1-10(17)12-9-19-13(7-16)15(14(12)18)20-8-11-5-3-2-4-6-11;1-6(8)4-5-7(2)3/h2-11,15H,12-14H2,1H3;3-7,11H,8-10H2,1-2H3,(H,19,22);4-9H,10-11H2,1-3H3;2-6,8H,7H2,1H3,(H,18,19);2-7,9H,8H2,1H3;4-5H,1-3H3/b;;14-9+;;;5-4+.
What are the key properties of 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione?
5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione has a molecular weight of 1628.74 g/mol, XLogP of 12.82, 34 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(2-methoxyethyl)-4-oxo-3-phenylmethoxypyran-2-carboxamide;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carbaldehyde;5-acetyl-4-oxo-3-phenylmethoxypyran-2-carboxylic acid;5-acetyl-2-(2-phenylethyl)-3-phenylmethoxypyran-4-one;(E)-4-(dimethylamino)but-3-en-2-one;(3E)-3-(dimethylaminomethylidene)-1-phenylmethoxypentane-2,4-dione is sourced from PubChem (CID 162024264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).