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

C15H9Cl2NO3 — CID 102666745

IUPAC3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1ccc(COc2c(Cl)cccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO3/c16-12-3-1-2-11(15(19)20)14(12)21-8-10-5-4-9(7-18)6-13(10)17/h1-6H,8H2,(H,19,20)
InChIKeyLMNLCWLCNIFODU-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.14
Rot. Bonds4

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

3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid (PubChem CID 102666745) has the molecular formula C15H9Cl2NO3 and a molecular weight of 322.15 g/mol. Its IUPAC name is 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
PubChem CID102666745
Molecular FormulaC15H9Cl2NO3
Molecular Weight322.15 g/mol
Exact Mass321.00
IUPAC Name3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
SMILESN#Cc1ccc(COc2c(Cl)cccc2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO3/c16-12-3-1-2-11(15(19)20)14(12)21-8-10-5-4-9(7-18)6-13(10)17/h1-6H,8H2,(H,19,20)
InChIKeyLMNLCWLCNIFODU-UHFFFAOYSA-N
XLogP4.14
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2-[(4-cyano-2-methylphenyl)methoxy]benzoic acid
CID 114482412
3-chloro-2-[(3-cyanophenyl)methoxy]benzoic acid
CID 115955877
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
CID 107675307
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-chloro-2-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616219
2-[(2-bromo-4-fluorophenyl)methoxy]-3-chlorobenzoic acid
CID 115955941
(2-chloro-4-cyanophenyl)methyl 3-amino-2-methylbenzoate
CID 102669579
3-chloro-2-[(2-methylphenyl)methoxy]benzoic acid
CID 112612002

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid (CID 102666745) is 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid is N#Cc1ccc(COc2c(Cl)cccc2C(=O)O)c(Cl)c1.
What is the InChIKey of 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid?
The InChIKey is LMNLCWLCNIFODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO3/c16-12-3-1-2-11(15(19)20)14(12)21-8-10-5-4-9(7-18)6-13(10)17/h1-6H,8H2,(H,19,20).
What are the key properties of 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid?
3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid has a molecular weight of 322.15 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid is sourced from PubChem (CID 102666745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).