2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid

C15H9Cl2NO3 — CID 155153991

IUPAC2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
SMILESN#Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C15H9Cl2NO3/c16-11-3-4-14(13(17)6-11)21-8-9-1-2-10(7-18)12(5-9)15(19)20/h1-6H,8H2,(H,19,20)
InChIKeyCUZSWBQUQCAFSX-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.14
Rot. Bonds4

About 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid

2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid (PubChem CID 155153991) has the molecular formula C15H9Cl2NO3 and a molecular weight of 322.15 g/mol. Its IUPAC name is 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
PubChem CID155153991
Molecular FormulaC15H9Cl2NO3
Molecular Weight322.15 g/mol
Exact Mass321.00
IUPAC Name2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid
SMILESN#Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O
InChIInChI=1S/C15H9Cl2NO3/c16-11-3-4-14(13(17)6-11)21-8-9-1-2-10(7-18)12(5-9)15(19)20/h1-6H,8H2,(H,19,20)
InChIKeyCUZSWBQUQCAFSX-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

2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 105345008
4-[(4-bromo-2-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698497
4-[(2-chloro-4-fluorophenoxy)methyl]-2-fluorobenzoic acid
CID 106698363
4-[(2,4-dichlorophenoxy)methyl]pyridine-2-carboxylic acid
CID 63884780
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427
5-chloro-2-[2-(2,4-dichlorophenoxy)ethoxy]benzonitrile
CID 22682686
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
2-[3-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
5-[(4-chloro-2-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 65339281
2-[4-[(4-chlorophenyl)methoxy]-3-cyanophenyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 155553322
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid?
The IUPAC name of 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid (CID 155153991) is 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid?
The canonical SMILES for 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid is N#Cc1ccc(COc2ccc(Cl)cc2Cl)cc1C(=O)O.
What is the InChIKey of 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid?
The InChIKey is CUZSWBQUQCAFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO3/c16-11-3-4-14(13(17)6-11)21-8-9-1-2-10(7-18)12(5-9)15(19)20/h1-6H,8H2,(H,19,20).
What are the key properties of 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid?
2-cyano-5-[(2,4-dichlorophenoxy)methyl]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 2-cyano-5-[(2,4-dichlorophenoxy)methyl]benzoic acid is sourced from PubChem (CID 155153991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).