3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid

C16H12ClNO3 — CID 114482412

IUPAC3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
SMILESCc1cc(C#N)ccc1COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c1-10-7-11(8-18)5-6-12(10)9-21-15-13(16(19)20)3-2-4-14(15)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyBFTZPALJOGULLO-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.80
Rot. Bonds4

About 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid

3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid (PubChem CID 114482412) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
PubChem CID114482412
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
SMILESCc1cc(C#N)ccc1COc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C16H12ClNO3/c1-10-7-11(8-18)5-6-12(10)9-21-15-13(16(19)20)3-2-4-14(15)17/h2-7H,9H2,1H3,(H,19,20)
InChIKeyBFTZPALJOGULLO-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-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102666745
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
3-chloro-2-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 115955919
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390
2-(2-chloro-4-cyanophenoxy)-3-methylbenzoic acid
CID 63092622
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
3-chloro-2-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616219
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid (CID 114482412) is 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid is Cc1cc(C#N)ccc1COc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid?
The InChIKey is BFTZPALJOGULLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-10-7-11(8-18)5-6-12(10)9-21-15-13(16(19)20)3-2-4-14(15)17/h2-7H,9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid?
3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic 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-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 114482412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).