2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid

C16H12ClNO3 — CID 102723934

IUPAC2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)cc1Cl
InChIInChI=1S/C16H12ClNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyOCCIQVLYFOJPJZ-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid

2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid (PubChem CID 102723934) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
PubChem CID102723934
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(OCc2ccccc2CC(=O)O)cc1Cl
InChIInChI=1S/C16H12ClNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyOCCIQVLYFOJPJZ-UHFFFAOYSA-N
XLogP3.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2-cyanophenyl)methoxy]benzonitrile
CID 102674643
2-[2-[(4-cyano-3-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460804
2-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
3-[(3-chloro-4-cyanophenoxy)methyl]thiophene-2-carboxylic acid
CID 102723950
2-chloro-4-[(2,4-dichlorophenyl)methoxy]benzonitrile
CID 102724001
5-[(3-chloro-4-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 102723937
2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzonitrile
CID 102724027
2-chloro-4-(phenylmethoxymethoxy)benzonitrile
CID 102674690
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-chloro-4-[(4-chlorophenyl)methoxy]benzonitrile
CID 65126447
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid (CID 102723934) is 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid is N#Cc1ccc(OCc2ccccc2CC(=O)O)cc1Cl.
What is the InChIKey of 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid?
The InChIKey is OCCIQVLYFOJPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-15-8-14(6-5-12(15)9-18)21-10-13-4-2-1-3-11(13)7-16(19)20/h1-6,8H,7,10H2,(H,19,20).
What are the key properties of 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid?
2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid has a molecular weight of 301.73 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-chloro-4-cyanophenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 102723934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).