3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid

C37H34O3 — CID 19889320

IUPAC3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
SMILESCC(c1cc(C(=O)O)c(O)c(C(C)c2ccccc2Cc2ccccc2)c1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C37H34O3/c1-25(32-19-11-9-17-29(32)21-27-13-5-3-6-14-27)31-23-34(36(38)35(24-31)37(39)40)26(2)33-20-12-10-18-30(33)22-28-15-7-4-8-16-28/h3-20,23-26,38H,21-22H2,1-2H3,(H,39,40)
InChIKeyVOEDFZMFNBDIQZ-UHFFFAOYSA-N
MW526.68 g/mol
LogP8.58
Rot. Bonds9

About 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid

3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid (PubChem CID 19889320) has the molecular formula C37H34O3 and a molecular weight of 526.68 g/mol. Its IUPAC name is 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
PubChem CID19889320
Molecular FormulaC37H34O3
Molecular Weight526.68 g/mol
Exact Mass526.25
IUPAC Name3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid
SMILESCC(c1cc(C(=O)O)c(O)c(C(C)c2ccccc2Cc2ccccc2)c1)c1ccccc1Cc1ccccc1
InChIInChI=1S/C37H34O3/c1-25(32-19-11-9-17-29(32)21-27-13-5-3-6-14-27)31-23-34(36(38)35(24-31)37(39)40)26(2)33-20-12-10-18-30(33)22-28-15-7-4-8-16-28/h3-20,23-26,38H,21-22H2,1-2H3,(H,39,40)
InChIKeyVOEDFZMFNBDIQZ-UHFFFAOYSA-N
XLogP8.58
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-5-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxybenzoic acid
CID 139751253
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
5-benzyl-2,3,4-trihydroxybenzoic acid
CID 175212254
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
3-(2-benzylphenyl)-2-oxobutanoic acid
CID 70588375
1-benzyl-2-propan-2-ylbenzene
CID 13215617
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
2-[3-[(2-propan-2-ylphenyl)methyl]anilino]pyridine-3-carboxylic acid
CID 155134049

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid?
The IUPAC name of 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid (CID 19889320) is 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid?
The canonical SMILES for 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid is CC(c1cc(C(=O)O)c(O)c(C(C)c2ccccc2Cc2ccccc2)c1)c1ccccc1Cc1ccccc1.
What is the InChIKey of 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid?
The InChIKey is VOEDFZMFNBDIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34O3/c1-25(32-19-11-9-17-29(32)21-27-13-5-3-6-14-27)31-23-34(36(38)35(24-31)37(39)40)26(2)33-20-12-10-18-30(33)22-28-15-7-4-8-16-28/h3-20,23-26,38H,21-22H2,1-2H3,(H,39,40).
What are the key properties of 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid?
3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid has a molecular weight of 526.68 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[1-(2-benzylphenyl)ethyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 19889320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).