2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid

C16H12ClNO3 — CID 102663373

IUPAC2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
SMILESN#Cc1ccc(COc2ccccc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C16H12ClNO3/c17-14-7-11(9-18)5-6-13(14)10-21-15-4-2-1-3-12(15)8-16(19)20/h1-7H,8,10H2,(H,19,20)
InChIKeyHDGARBUTSJICQJ-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.42
Rot. Bonds5

About 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid

2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid (PubChem CID 102663373) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
PubChem CID102663373
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
SMILESN#Cc1ccc(COc2ccccc2CC(=O)O)c(Cl)c1
InChIInChI=1S/C16H12ClNO3/c17-14-7-11(9-18)5-6-13(14)10-21-15-4-2-1-3-12(15)8-16(19)20/h1-7H,8,10H2,(H,19,20)
InChIKeyHDGARBUTSJICQJ-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

3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
3-chloro-4-(naphthalen-1-yloxymethyl)benzonitrile
CID 102665796
4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
4-[(2-tert-butylphenoxy)methyl]-3-chlorobenzonitrile
CID 102665767
3-chloro-4-[[2-(3-hydroxyprop-1-ynyl)phenoxy]methyl]benzonitrile
CID 102669452
2-[2-[(2-amino-4-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460512
3-chloro-4-[(2,3-dimethylphenoxy)methyl]benzonitrile
CID 102665776
3-chloro-4-[(2,3-difluorophenoxy)methyl]benzonitrile
CID 102665921
3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102666745
4-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-3-chlorobenzonitrile
CID 102668795
3-chloro-4-[[2-(chloromethyl)-4-methylphenoxy]methyl]benzonitrile
CID 102668784

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid (CID 102663373) is 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid is N#Cc1ccc(COc2ccccc2CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid?
The InChIKey is HDGARBUTSJICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-14-7-11(9-18)5-6-13(14)10-21-15-4-2-1-3-12(15)8-16(19)20/h1-7H,8,10H2,(H,19,20).
What are the key properties of 2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid?
2-[2-[(2-chloro-4-cyanophenyl)methoxy]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-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid is sourced from PubChem (CID 102663373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).