4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid

C15H9Cl2NO3 — CID 3924196

IUPAC4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
SMILESN#Cc1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO3/c16-12-5-10(7-18)6-13(17)14(12)21-8-9-1-3-11(4-2-9)15(19)20/h1-6H,8H2,(H,19,20)
InChIKeyNOKAZIAEWVCYQJ-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.14
Rot. Bonds4

About 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid

4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid (PubChem CID 3924196) has the molecular formula C15H9Cl2NO3 and a molecular weight of 322.15 g/mol. Its IUPAC name is 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
PubChem CID3924196
Molecular FormulaC15H9Cl2NO3
Molecular Weight322.15 g/mol
Exact Mass321.00
IUPAC Name4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid
SMILESN#Cc1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C15H9Cl2NO3/c16-12-5-10(7-18)6-13(17)14(12)21-8-9-1-3-11(4-2-9)15(19)20/h1-6H,8H2,(H,19,20)
InChIKeyNOKAZIAEWVCYQJ-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

4-[[2,6-dichloro-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 21374957
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
4-[[2,6-dichloro-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126397910
4-[[2-chloro-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
CID 894276
4-[(3,4-dichlorophenyl)methoxy]benzoic acid
CID 2764449
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
4-[(3-bromophenyl)methoxy]-3,5-dichlorobenzonitrile
CID 91683303
3-bromo-5-chloro-4-[(4-nitrophenyl)methoxy]benzonitrile
CID 91685887
3-chloro-4-[(3-cyanophenyl)methoxy]benzoic acid
CID 60711872
4-[[2-chloro-4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 2202748
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 124553796

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid?
The IUPAC name of 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid (CID 3924196) is 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid?
The canonical SMILES for 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid is N#Cc1cc(Cl)c(OCc2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid?
The InChIKey is NOKAZIAEWVCYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2NO3/c16-12-5-10(7-18)6-13(17)14(12)21-8-9-1-3-11(4-2-9)15(19)20/h1-6H,8H2,(H,19,20).
What are the key properties of 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid?
4-[(2,6-dichloro-4-cyanophenoxy)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 4-[(2,6-dichloro-4-cyanophenoxy)methyl]benzoic acid is sourced from PubChem (CID 3924196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).