1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

C81H89NO14 — CID 174961343

IUPAC1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(O)c1ccccc1O
InChIInChI=1S/C24H27NO2.C20H22O3.C16H22O3.C14H12O3.C7H6O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;8-6-4-2-1-3-5(6)7(9)10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3;2-9,15H,1H3;1-4,8H,(H,9,10)
InChIKeyCFQVDVYNSBAMSO-UHFFFAOYSA-N
MW1300.60 g/mol
LogP17.71
Rot. Bonds20

About 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate

1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (PubChem CID 174961343) has the molecular formula C81H89NO14 and a molecular weight of 1300.60 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
PubChem CID174961343
Molecular FormulaC81H89NO14
Molecular Weight1300.60 g/mol
Exact Mass1299.63
IUPAC Name1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate
SMILESCC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(O)c1ccccc1O
InChIInChI=1S/C24H27NO2.C20H22O3.C16H22O3.C14H12O3.C7H6O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;8-6-4-2-1-3-5(6)7(9)10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3;2-9,15H,1H3;1-4,8H,(H,9,10)
InChIKeyCFQVDVYNSBAMSO-UHFFFAOYSA-N
XLogP17.71
TPSA244.05 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001300.60
LogP ≤ 517.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The IUPAC name of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate (CID 174961343) is 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1.CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1.COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1.COc1ccc(C(=O)c2ccccc2)c(O)c1.O=C(O)c1ccccc1O.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
The InChIKey is CFQVDVYNSBAMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2.C20H22O3.C16H22O3.C14H12O3.C7H6O3/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21;1-20(2,3)16-9-5-14(6-10-16)18(21)13-19(22)15-7-11-17(23-4)12-8-15;1-11-8-12(10-16(2,3)9-11)19-15(18)13-6-4-5-7-14(13)17;1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10;8-6-4-2-1-3-5(6)7(9)10/h6-11,13-16,19H,3-5,12,18H2,1-2H3;5-12H,13H2,1-4H3;4-7,11-12,17H,8-10H2,1-3H3;2-9,15H,1H3;1-4,8H,(H,9,10).
What are the key properties of 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate?
1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate has a molecular weight of 1300.60 g/mol, XLogP of 17.71, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione;2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate;2-hydroxybenzoic acid;(2-hydroxy-4-methoxyphenyl)-phenylmethanone;(3,3,5-trimethylcyclohexyl) 2-hydroxybenzoate is sourced from PubChem (CID 174961343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).