3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid

C31H30O3 — CID 15085359

IUPAC3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCC(CC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C31H30O3/c1-21(23-12-6-3-7-13-23)18-27(25-16-10-5-11-17-25)28-19-26(20-29(30(28)32)31(33)34)22(2)24-14-8-4-9-15-24/h3-17,19-22,27,32H,18H2,1-2H3,(H,33,34)
InChIKeyBHOVDSKBRLNEDP-UHFFFAOYSA-N
MW450.58 g/mol
LogP7.57
Rot. Bonds8

About 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid

3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid (PubChem CID 15085359) has the molecular formula C31H30O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
PubChem CID15085359
Molecular FormulaC31H30O3
Molecular Weight450.58 g/mol
Exact Mass450.22
IUPAC Name3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
SMILESCC(CC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O)c1ccccc1
InChIInChI=1S/C31H30O3/c1-21(23-12-6-3-7-13-23)18-27(25-16-10-5-11-17-25)28-19-26(20-29(30(28)32)31(33)34)22(2)24-14-8-4-9-15-24/h3-17,19-22,27,32H,18H2,1-2H3,(H,33,34)
InChIKeyBHOVDSKBRLNEDP-UHFFFAOYSA-N
XLogP7.57
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1,3-diphenylbutyl)-5-fluoro-2-hydroxybenzoic acid
CID 139749469
3-(1,3-diphenylbutyl)-2-hydroxy-5-methoxybenzoic acid
CID 139749496
3-hexan-2-yl-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 150931941
3-[bis(4-propan-2-ylphenyl)methyl]-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 139751316
5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
4-[1-[4-hydroxy-3,5-bis(1-phenylpropyl)phenyl]ethyl]-2,6-bis(1-phenylpropyl)phenol
CID 71369615
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
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-5-(1-phenylethyl)-3-(2-phenylpropan-2-yl)benzoic acid
CID 19770533
2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The IUPAC name of 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid (CID 15085359) is 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid.
What is the SMILES notation for 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The canonical SMILES for 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid is CC(CC(c1ccccc1)c1cc(C(C)c2ccccc2)cc(C(=O)O)c1O)c1ccccc1.
What is the InChIKey of 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid?
The InChIKey is BHOVDSKBRLNEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30O3/c1-21(23-12-6-3-7-13-23)18-27(25-16-10-5-11-17-25)28-19-26(20-29(30(28)32)31(33)34)22(2)24-14-8-4-9-15-24/h3-17,19-22,27,32H,18H2,1-2H3,(H,33,34).
What are the key properties of 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid?
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid has a molecular weight of 450.58 g/mol, XLogP of 7.57, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid is sourced from PubChem (CID 15085359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).