2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid

C15H10INO3 — CID 45417991

IUPAC2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
SMILESN#Cc1ccc(COc2ccc(I)cc2C(=O)O)cc1
InChIInChI=1S/C15H10INO3/c16-12-5-6-14(13(7-12)15(18)19)20-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2,(H,18,19)
InChIKeyUCCIIXSQCGIURC-UHFFFAOYSA-N
MW379.15 g/mol
LogP3.44
Rot. Bonds4

About 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid

2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid (PubChem CID 45417991) has the molecular formula C15H10INO3 and a molecular weight of 379.15 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
PubChem CID45417991
Molecular FormulaC15H10INO3
Molecular Weight379.15 g/mol
Exact Mass378.97
IUPAC Name2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid
SMILESN#Cc1ccc(COc2ccc(I)cc2C(=O)O)cc1
InChIInChI=1S/C15H10INO3/c16-12-5-6-14(13(7-12)15(18)19)20-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2,(H,18,19)
InChIKeyUCCIIXSQCGIURC-UHFFFAOYSA-N
XLogP3.44
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-hydroxyphenyl)methoxy]-5-iodobenzoic acid
CID 82994875
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
5-cyano-2-ethoxybenzoic acid
CID 51712745
3-ethoxy-4-[(4-iodophenyl)methoxy]benzonitrile
CID 60650936
5-iodo-2-propoxybenzoic acid
CID 10804556
2-(4-cyanophenyl)sulfanyl-5-iodobenzoic acid
CID 91877821
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
2-[(2,5-difluorophenyl)methoxy]-5-iodobenzoic acid
CID 115281933
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
4-[(4-cyanophenyl)methoxy]-2,3-difluoro-5-methylbenzoic acid
CID 171802044
5-iodo-2-pentoxybenzoic acid
CID 82996012

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid?
The IUPAC name of 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid (CID 45417991) is 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid is N#Cc1ccc(COc2ccc(I)cc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid?
The InChIKey is UCCIIXSQCGIURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10INO3/c16-12-5-6-14(13(7-12)15(18)19)20-9-11-3-1-10(8-17)2-4-11/h1-7H,9H2,(H,18,19).
What are the key properties of 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid?
2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid has a molecular weight of 379.15 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methoxy]-5-iodobenzoic acid is sourced from PubChem (CID 45417991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).