6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid

C31H35NO4 — CID 175293061

IUPAC6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid
SMILESCOc1ccc(C(O)(CCCC(C)(C(=O)O)c2ccc(CC(C)C)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-22(2)20-23-6-10-25(11-7-23)30(3,29(33)34)18-5-19-31(35,26-12-8-24(21-32)9-13-26)27-14-16-28(36-4)17-15-27/h6-17,22,35H,5,18-20H2,1-4H3,(H,33,34)
InChIKeyCIHPFNUYLJURRH-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.21
Rot. Bonds11

About 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid

6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid (PubChem CID 175293061) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid
PubChem CID175293061
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid
SMILESCOc1ccc(C(O)(CCCC(C)(C(=O)O)c2ccc(CC(C)C)cc2)c2ccc(C#N)cc2)cc1
InChIInChI=1S/C31H35NO4/c1-22(2)20-23-6-10-25(11-7-23)30(3,29(33)34)18-5-19-31(35,26-12-8-24(21-32)9-13-26)27-14-16-28(36-4)17-15-27/h6-17,22,35H,5,18-20H2,1-4H3,(H,33,34)
InChIKeyCIHPFNUYLJURRH-UHFFFAOYSA-N
XLogP6.21
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid with MolForge

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Related Compounds

4-[2-hydroxy-4-(4-methoxyphenyl)butan-2-yl]benzonitrile
CID 115481604
4-amino-2-(4-cyanophenyl)-2-methylbutanoic acid
CID 117049839
4-(diethylamino)-2-methyl-2-[4-(2-methylpropyl)phenyl]butanoic acid
CID 130237704
4-(4-cyanophenyl)-2-hydroxy-2-methylbutanoic acid
CID 126728507
2-(4-cyanophenyl)-2-methyl-3-phenylpropanoic acid
CID 117048107
4-methoxy(13C)benzonitrile
CID 175991125
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
(2S)-2-[4-(2-methylpropyl)phenyl]pentan-2-ol
CID 97294137
methyl 3-hydroxy-3-[4-(2-methylpropyl)phenyl]-2-propan-2-ylbutanoate
CID 62395639
4-(2-hydroxypropyl)benzonitrile
CID 66671297
3-methyl-3-[4-(2-methylpropyl)phenyl]butanoic acid
CID 79019407
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid?
The IUPAC name of 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid (CID 175293061) is 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid.
What is the SMILES notation for 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid?
The canonical SMILES for 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid is COc1ccc(C(O)(CCCC(C)(C(=O)O)c2ccc(CC(C)C)cc2)c2ccc(C#N)cc2)cc1.
What is the InChIKey of 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid?
The InChIKey is CIHPFNUYLJURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-22(2)20-23-6-10-25(11-7-23)30(3,29(33)34)18-5-19-31(35,26-12-8-24(21-32)9-13-26)27-14-16-28(36-4)17-15-27/h6-17,22,35H,5,18-20H2,1-4H3,(H,33,34).
What are the key properties of 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid?
6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid has a molecular weight of 485.62 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyanophenyl)-6-hydroxy-6-(4-methoxyphenyl)-2-methyl-2-[4-(2-methylpropyl)phenyl]hexanoic acid is sourced from PubChem (CID 175293061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).