5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid

C30H28O3 — CID 139749479

IUPAC5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
SMILESCC(CC(c1ccccc1)c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H28O3/c1-22(24-13-7-3-8-14-24)19-27(25-15-9-4-10-16-25)26-17-18-29(28(20-26)30(31)32)33-21-23-11-5-2-6-12-23/h2-18,20,22,27H,19,21H2,1H3,(H,31,32)
InChIKeyJYIGQGUCUDPNPL-UHFFFAOYSA-N
MW436.55 g/mol
LogP7.29
Rot. Bonds9

About 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid

5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid (PubChem CID 139749479) has the molecular formula C30H28O3 and a molecular weight of 436.55 g/mol. Its IUPAC name is 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
PubChem CID139749479
Molecular FormulaC30H28O3
Molecular Weight436.55 g/mol
Exact Mass436.20
IUPAC Name5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid
SMILESCC(CC(c1ccccc1)c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1ccccc1
InChIInChI=1S/C30H28O3/c1-22(24-13-7-3-8-14-24)19-27(25-15-9-4-10-16-25)26-17-18-29(28(20-26)30(31)32)33-21-23-11-5-2-6-12-23/h2-18,20,22,27H,19,21H2,1H3,(H,31,32)
InChIKeyJYIGQGUCUDPNPL-UHFFFAOYSA-N
XLogP7.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,3-diphenylbutyl)-2-hydroxy-3-methoxybenzoic acid
CID 139749495
5-[(2S)-1-methoxypropan-2-yl]oxy-2-phenylmethoxybenzoic acid
CID 67487058
2-phenylmethoxy-N-(2-phenylpropyl)benzamide
CID 133164529
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
5-(1,3-diphenylbutyl)-2-hydroxy-3-[(4-methoxyphenyl)methyl]benzoic acid
CID 139749478
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
2,2-dibromo-1-(2-phenylmethoxyphenyl)ethanone
CID 87515751
4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
CID 123417616
3-(1,3-diphenylbutyl)-2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 15085359
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid (CID 139749479) is 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid is CC(CC(c1ccccc1)c1ccc(OCc2ccccc2)c(C(=O)O)c1)c1ccccc1.
What is the InChIKey of 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid?
The InChIKey is JYIGQGUCUDPNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O3/c1-22(24-13-7-3-8-14-24)19-27(25-15-9-4-10-16-25)26-17-18-29(28(20-26)30(31)32)33-21-23-11-5-2-6-12-23/h2-18,20,22,27H,19,21H2,1H3,(H,31,32).
What are the key properties of 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid?
5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid has a molecular weight of 436.55 g/mol, XLogP of 7.29, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-diphenylbutyl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 139749479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).