2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid

C21H17ClO3 — CID 175660787

IUPAC2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2ccc(OCc3cccc(Cl)c3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H17ClO3/c1-14-4-2-6-16(10-14)17-8-9-20(19(12-17)21(23)24)25-13-15-5-3-7-18(22)11-15/h2-12H,13H2,1H3,(H,23,24)
InChIKeyMXKQNDHOFCIJAS-UHFFFAOYSA-N
MW352.82 g/mol
LogP5.59
Rot. Bonds5

About 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid

2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid (PubChem CID 175660787) has the molecular formula C21H17ClO3 and a molecular weight of 352.82 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
PubChem CID175660787
Molecular FormulaC21H17ClO3
Molecular Weight352.82 g/mol
Exact Mass352.09
IUPAC Name2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid
SMILESCc1cccc(-c2ccc(OCc3cccc(Cl)c3)c(C(=O)O)c2)c1
InChIInChI=1S/C21H17ClO3/c1-14-4-2-6-16(10-14)17-8-9-20(19(12-17)21(23)24)25-13-15-5-3-7-18(22)11-15/h2-12H,13H2,1H3,(H,23,24)
InChIKeyMXKQNDHOFCIJAS-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.82
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-fluoro-2-[(3-methylphenyl)methoxy]benzoic acid
CID 115298089
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
1-[2-[(3-chlorophenyl)methoxy]-4-methylphenyl]ethanone
CID 60701262
2-[(3-fluorophenyl)methoxy]-5-methylbenzoic acid
CID 60652984
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
3-[(3-methylphenyl)methoxy]phthalic acid
CID 66906397
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909
2-[(3-chlorophenyl)methoxy]-5-methylbenzaldehyde
CID 55206091
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid?
The IUPAC name of 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid (CID 175660787) is 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid is Cc1cccc(-c2ccc(OCc3cccc(Cl)c3)c(C(=O)O)c2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid?
The InChIKey is MXKQNDHOFCIJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO3/c1-14-4-2-6-16(10-14)17-8-9-20(19(12-17)21(23)24)25-13-15-5-3-7-18(22)11-15/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid?
2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid has a molecular weight of 352.82 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methoxy]-5-(3-methylphenyl)benzoic acid is sourced from PubChem (CID 175660787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).