2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid

C16H12ClNO3 — CID 105345008

IUPAC2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(Cl)cc1OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H12ClNO3/c17-14-6-5-13(9-18)15(8-14)21-10-12-3-1-11(2-4-12)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyYVXPYLVWUUMTPB-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.42
Rot. Bonds5

About 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid

2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid (PubChem CID 105345008) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
PubChem CID105345008
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
SMILESN#Cc1ccc(Cl)cc1OCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H12ClNO3/c17-14-6-5-13(9-18)15(8-14)21-10-12-3-1-11(2-4-12)7-16(19)20/h1-6,8H,7,10H2,(H,19,20)
InChIKeyYVXPYLVWUUMTPB-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-[2-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid
CID 115460814
4-chloro-2-[[4-(hydroxymethyl)phenyl]methoxy]benzonitrile
CID 112630475
2-[4-[(2,5-dichlorophenoxy)methyl]phenyl]acetic acid
CID 22684497
4-chloro-2-[(4-cyanophenyl)methoxy]benzonitrile
CID 80708494
4-chloro-2-[(4-iodophenyl)methoxy]benzonitrile
CID 113277305
2-[(4-aminophenyl)methoxy]-4-chlorobenzonitrile
CID 63082961
4-chloro-2-[(4-propan-2-ylphenyl)methoxy]benzonitrile
CID 114322730
5-[(5-chloro-2-cyanophenoxy)methyl]-2-fluorobenzonitrile
CID 103768202
2-[(5-chloro-2-cyanophenoxy)methyl]benzoic acid
CID 114322427
4-chloro-2-[(3,5-dimethylphenyl)methoxy]benzonitrile
CID 114322735
4-chloro-2-[(2,5-dichlorophenyl)methoxy]benzonitrile
CID 114322743
3-[(5-chloro-2-cyanophenoxy)methyl]benzohydrazide
CID 114324027

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid (CID 105345008) is 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid is N#Cc1ccc(Cl)cc1OCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid?
The InChIKey is YVXPYLVWUUMTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-14-6-5-13(9-18)15(8-14)21-10-12-3-1-11(2-4-12)7-16(19)20/h1-6,8H,7,10H2,(H,19,20).
What are the key properties of 2-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid?
2-[4-[(5-chloro-2-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-[4-[(5-chloro-2-cyanophenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 105345008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).