2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid

C21H17ClO3 — CID 176516053

IUPAC2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H17ClO3/c22-20-12-16(13-21(23)24)6-11-19(20)17-7-9-18(10-8-17)25-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24)
InChIKeySFPCTUOALPBFTN-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.21
Rot. Bonds6

About 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid

2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid (PubChem CID 176516053) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
PubChem CID176516053
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)c(Cl)c1
InChIInChI=1S/C21H17ClO3/c22-20-12-16(13-21(23)24)6-11-19(20)17-7-9-18(10-8-17)25-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24)
InChIKeySFPCTUOALPBFTN-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-[3-chloro-4-(3-methoxyphenyl)phenyl]acetic acid
CID 176516046
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
2-[4-[[[3-chloro-4-(4-phenoxyphenyl)phenyl]methyl-sulfinoamino]methyl]phenyl]acetic acid
CID 68618654
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
2-[4-(4-amino-2-chlorophenyl)phenyl]acetic acid
CID 82039332
2-[3-chloro-4-[4-[[6-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-2-yl]methoxy]phenyl]phenyl]acetic acid
CID 11999572
2-[4-(phenylmethoxymethoxy)phenyl]acetic acid
CID 102939339
2-[2-chloro-4-(2-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516188

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid (CID 176516053) is 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(OCc3ccccc3)cc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
The InChIKey is SFPCTUOALPBFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c22-20-12-16(13-21(23)24)6-11-19(20)17-7-9-18(10-8-17)25-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,24).
What are the key properties of 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid?
2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid has a molecular weight of 352.82 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(4-phenylmethoxyphenyl)phenyl]acetic acid is sourced from PubChem (CID 176516053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).