2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid

C29H25ClO3 — CID 175659552

IUPAC2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cc2ccccc2)c(OCc2ccc(Cl)cc2)c(Cc2ccccc2)c1
InChIInChI=1S/C29H25ClO3/c30-27-13-11-23(12-14-27)20-33-29-25(15-21-7-3-1-4-8-21)17-24(19-28(31)32)18-26(29)16-22-9-5-2-6-10-22/h1-14,17-18H,15-16,19-20H2,(H,31,32)
InChIKeyILTRFIZMCKLHCC-UHFFFAOYSA-N
MW456.97 g/mol
LogP6.73
Rot. Bonds9

About 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid

2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid (PubChem CID 175659552) has the molecular formula C29H25ClO3 and a molecular weight of 456.97 g/mol. Its IUPAC name is 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
PubChem CID175659552
Molecular FormulaC29H25ClO3
Molecular Weight456.97 g/mol
Exact Mass456.15
IUPAC Name2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cc(Cc2ccccc2)c(OCc2ccc(Cl)cc2)c(Cc2ccccc2)c1
InChIInChI=1S/C29H25ClO3/c30-27-13-11-23(12-14-27)20-33-29-25(15-21-7-3-1-4-8-21)17-24(19-28(31)32)18-26(29)16-22-9-5-2-6-10-22/h1-14,17-18H,15-16,19-20H2,(H,31,32)
InChIKeyILTRFIZMCKLHCC-UHFFFAOYSA-N
XLogP6.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.97
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
N-[2-[4-[[2-[3-benzyl-4-[(4-chlorophenyl)methoxy]-5-[(4-chlorophenyl)methyl]phenyl]acetyl]sulfamoyl]phenyl]ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 175656488
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
3-amino-4-benzyl-5-[(4-chlorophenyl)methoxy]benzoic acid
CID 21440173
2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516053
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
2-[1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylmethoxyindol-3-yl]acetic acid
CID 19935726

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid (CID 175659552) is 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid is O=C(O)Cc1cc(Cc2ccccc2)c(OCc2ccc(Cl)cc2)c(Cc2ccccc2)c1.
What is the InChIKey of 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid?
The InChIKey is ILTRFIZMCKLHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClO3/c30-27-13-11-23(12-14-27)20-33-29-25(15-21-7-3-1-4-8-21)17-24(19-28(31)32)18-26(29)16-22-9-5-2-6-10-22/h1-14,17-18H,15-16,19-20H2,(H,31,32).
What are the key properties of 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid?
2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid has a molecular weight of 456.97 g/mol, XLogP of 6.73, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibenzyl-4-[(4-chlorophenyl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 175659552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).