4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid

C15H9ClFNO3 — CID 107675307

IUPAC4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
SMILESN#Cc1ccc(COc2ccc(C(=O)O)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClFNO3/c16-13-5-9(7-18)1-2-10(13)8-21-11-3-4-12(15(19)20)14(17)6-11/h1-6H,8H2,(H,19,20)
InChIKeyUNWLQQMNDMNHTJ-UHFFFAOYSA-N
MW305.69 g/mol
LogP3.63
Rot. Bonds4

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

4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid (PubChem CID 107675307) has the molecular formula C15H9ClFNO3 and a molecular weight of 305.69 g/mol. Its IUPAC name is 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
PubChem CID107675307
Molecular FormulaC15H9ClFNO3
Molecular Weight305.69 g/mol
Exact Mass305.03
IUPAC Name4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid
SMILESN#Cc1ccc(COc2ccc(C(=O)O)c(F)c2)c(Cl)c1
InChIInChI=1S/C15H9ClFNO3/c16-13-5-9(7-18)1-2-10(13)8-21-11-3-4-12(15(19)20)14(17)6-11/h1-6H,8H2,(H,19,20)
InChIKeyUNWLQQMNDMNHTJ-UHFFFAOYSA-N
XLogP3.63
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102663354
3-chloro-4-(phenoxymethyl)benzonitrile
CID 102665790
3-chloro-2-[(2-chloro-4-cyanophenyl)methoxy]benzoic acid
CID 102666745
4-[(4-chloro-3-fluorophenoxy)methyl]-3-methylbenzonitrile
CID 114481658
4-[(3-cyanophenoxy)methyl]-2-fluorobenzoic acid
CID 106698261
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methoxy]benzoic acid
CID 107675360
3-[(2-chloro-4-cyanophenyl)methoxy]-2-methylbenzoic acid
CID 102663377
4-[(4-acetyl-3-fluorophenoxy)methyl]benzonitrile
CID 91863386
3-chloro-4-[[3-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 102665908
3-chloro-4-[(4-chloro-3-fluorophenoxy)methyl]benzoic acid
CID 102670243
5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoic acid
CID 118501542
2-[2-[(2-chloro-4-cyanophenyl)methoxy]phenyl]acetic acid
CID 102663373

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid (CID 107675307) is 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid is N#Cc1ccc(COc2ccc(C(=O)O)c(F)c2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid?
The InChIKey is UNWLQQMNDMNHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClFNO3/c16-13-5-9(7-18)1-2-10(13)8-21-11-3-4-12(15(19)20)14(17)6-11/h1-6H,8H2,(H,19,20).
What are the key properties of 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid?
4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid has a molecular weight of 305.69 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-cyanophenyl)methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 107675307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).