3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid

C16H12ClNO3 — CID 102663377

IUPAC3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(C#N)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYIQZCXFNIAVICG-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.80
Rot. Bonds4

About 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid

3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid (PubChem CID 102663377) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
PubChem CID102663377
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
SMILESCc1c(OCc2ccc(C#N)cc2Cl)cccc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyYIQZCXFNIAVICG-UHFFFAOYSA-N
XLogP3.80
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-cyano-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808999
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102666745
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
3-[(2-cyano-4-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 82808864
3-[(4-chloro-2-fluorophenyl)methoxy]-2-methylbenzoic acid
CID 114847687
3-[(3-chloro-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 82826328
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid (CID 102663377) is 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid is Cc1c(OCc2ccc(C#N)cc2Cl)cccc1C(=O)O.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid?
The InChIKey is YIQZCXFNIAVICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-10-13(16(19)20)3-2-4-15(10)21-9-12-6-5-11(8-18)7-14(12)17/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid?
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid has a molecular weight of 301.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid is sourced from PubChem (CID 102663377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).