3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid

C34H36O3 — CID 139751316

IUPAC3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(C(C)c3ccccc3)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C34H36O3/c1-21(2)24-11-15-27(16-12-24)32(28-17-13-25(14-18-28)22(3)4)30-19-29(20-31(33(30)35)34(36)37)23(5)26-9-7-6-8-10-26/h6-23,32,35H,1-5H3,(H,36,37)
InChIKeyNWRSRZFMURWDES-UHFFFAOYSA-N
MW492.66 g/mol
LogP8.67
Rot. Bonds8

About 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid

3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid (PubChem CID 139751316) has the molecular formula C34H36O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
PubChem CID139751316
Molecular FormulaC34H36O3
Molecular Weight492.66 g/mol
Exact Mass492.27
IUPAC Name3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(C(C)c3ccccc3)cc(C(=O)O)c2O)cc1
InChIInChI=1S/C34H36O3/c1-21(2)24-11-15-27(16-12-24)32(28-17-13-25(14-18-28)22(3)4)30-19-29(20-31(33(30)35)34(36)37)23(5)26-9-7-6-8-10-26/h6-23,32,35H,1-5H3,(H,36,37)
InChIKeyNWRSRZFMURWDES-UHFFFAOYSA-N
XLogP8.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
2-carboxy-4-(1-phenylethyl)phenolate
CID 54708045
3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751253
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
3-chloro-2-hydroxy-5-[1-(4-hydroxyphenyl)ethyl]benzoic acid
CID 139842014
chromium;bis(2-hydroxy-3,5-di(propan-2-yl)benzoic acid);hydrate
CID 11979740
zinc bis(2-carboxy-4-(1-phenylethyl)phenolate)
CID 54721130

Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The IUPAC name of 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid (CID 139751316) is 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid.
What is the SMILES notation for 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The canonical SMILES for 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid is CC(C)c1ccc(C(c2ccc(C(C)C)cc2)c2cc(C(C)c3ccccc3)cc(C(=O)O)c2O)cc1.
What is the InChIKey of 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The InChIKey is NWRSRZFMURWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O3/c1-21(2)24-11-15-27(16-12-24)32(28-17-13-25(14-18-28)22(3)4)30-19-29(20-31(33(30)35)34(36)37)23(5)26-9-7-6-8-10-26/h6-23,32,35H,1-5H3,(H,36,37).
What are the key properties of 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid?
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid has a molecular weight of 492.66 g/mol, XLogP of 8.67, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid is sourced from PubChem (CID 139751316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).