2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid

C34H34O4 — CID 153202560

IUPAC2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
SMILESCc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1-c1c(C)cc(C(C)(C)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C34H34O4/c1-21-17-25(33(3,4)23-13-9-7-10-14-23)19-27(31(35)36)29(21)30-22(2)18-26(20-28(30)32(37)38)34(5,6)24-15-11-8-12-16-24/h7-20H,1-6H3,(H,35,36)(H,37,38)
InChIKeyWKEVKYASODJKCZ-UHFFFAOYSA-N
MW506.64 g/mol
LogP8.02
Rot. Bonds7

About 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid

2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid (PubChem CID 153202560) has the molecular formula C34H34O4 and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
PubChem CID153202560
Molecular FormulaC34H34O4
Molecular Weight506.64 g/mol
Exact Mass506.25
IUPAC Name2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
SMILESCc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1-c1c(C)cc(C(C)(C)c2ccccc2)cc1C(=O)O
InChIInChI=1S/C34H34O4/c1-21-17-25(33(3,4)23-13-9-7-10-14-23)19-27(31(35)36)29(21)30-22(2)18-26(20-28(30)32(37)38)34(5,6)24-15-11-8-12-16-24/h7-20H,1-6H3,(H,35,36)(H,37,38)
InChIKeyWKEVKYASODJKCZ-UHFFFAOYSA-N
XLogP8.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 58.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid
CID 14548775
2-hydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid;zinc;hydrate
CID 67943288
3-methyl-2-(phenoxymethoxy)-5-(2-phenylpropan-2-yl)benzoic acid
CID 70362632
zinc bis(2-carboxy-4-(2-phenylpropan-2-yl)phenolate)
CID 70523345
4-[2-(4-carboxy-3-methylphenyl)propan-2-yl]-2-methylbenzoic acid
CID 67542151
2-hydroxy-3,5-bis[2-(2-methylphenyl)propan-2-yl]benzoic acid
CID 70427385
2-phenylpropan-2-ylbenzene
CID 13065
4-tert-butyl-2-(2-methylphenyl)benzoic acid
CID 20627859
5-(2-fluoropropan-2-yl)-2-methylbenzoic acid
CID 84666856
3,4,5-trihydroxy-2-(2-methylphenyl)benzoic acid
CID 57088351
3,5-bis(2-phenylpropan-2-yl)aniline
CID 142144538
2,6-dihydroxy-3,5-bis(2-phenylpropan-2-yl)benzoic acid
CID 21413982

Frequently Asked Questions

What is the IUPAC name of 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid?
The IUPAC name of 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid (CID 153202560) is 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid.
What is the SMILES notation for 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid?
The canonical SMILES for 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid is Cc1cc(C(C)(C)c2ccccc2)cc(C(=O)O)c1-c1c(C)cc(C(C)(C)c2ccccc2)cc1C(=O)O.
What is the InChIKey of 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid?
The InChIKey is WKEVKYASODJKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O4/c1-21-17-25(33(3,4)23-13-9-7-10-14-23)19-27(31(35)36)29(21)30-22(2)18-26(20-28(30)32(37)38)34(5,6)24-15-11-8-12-16-24/h7-20H,1-6H3,(H,35,36)(H,37,38).
What are the key properties of 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid?
2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid has a molecular weight of 506.64 g/mol, XLogP of 8.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-carboxy-6-methyl-4-(2-phenylpropan-2-yl)phenyl]-3-methyl-5-(2-phenylpropan-2-yl)benzoic acid is sourced from PubChem (CID 153202560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).