5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid

C15H11ClINO4 — CID 167716763

IUPAC5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(I)cc(Cl)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H11ClINO4/c16-10-6-11(14(19)20)13(12(17)7-10)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,18,21)(H,19,20)
InChIKeyGBBVFGTUFYIOPI-UHFFFAOYSA-N
MW431.61 g/mol
LogP4.39
Rot. Bonds4

About 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid

5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid (PubChem CID 167716763) has the molecular formula C15H11ClINO4 and a molecular weight of 431.61 g/mol. Its IUPAC name is 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid.

Molecular Properties

Compound Name5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
PubChem CID167716763
Molecular FormulaC15H11ClINO4
Molecular Weight431.61 g/mol
Exact Mass430.94
IUPAC Name5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
SMILESO=C(Nc1c(I)cc(Cl)cc1C(=O)O)OCc1ccccc1
InChIInChI=1S/C15H11ClINO4/c16-10-6-11(14(19)20)13(12(17)7-10)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,18,21)(H,19,20)
InChIKeyGBBVFGTUFYIOPI-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic 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

4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
3-chloro-5-[4-(phenylmethoxycarbonylamino)phenyl]benzoic acid
CID 53229105
3-iodo-5-(phenylmethoxycarbonylamino)benzoic acid
CID 130535415
benzyl N-(2-iodophenyl)carbamate
CID 10959121
2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
5-amino-2-chloro-4-(phenylmethoxycarbonylamino)benzoic acid
CID 20636250
3,5-dichloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)benzoic acid
CID 63404936
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
4-fluoro-3-(phenylmethoxycarbonylamino)benzoic acid
CID 60827338
benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
5-methyl-2-(phenylmethoxycarbonylamino)-1H-pyrrole-3-carboxylic acid
CID 167716374

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid?
The IUPAC name of 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid (CID 167716763) is 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid.
What is the SMILES notation for 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid?
The canonical SMILES for 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid is O=C(Nc1c(I)cc(Cl)cc1C(=O)O)OCc1ccccc1.
What is the InChIKey of 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid?
The InChIKey is GBBVFGTUFYIOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO4/c16-10-6-11(14(19)20)13(12(17)7-10)18-15(21)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,18,21)(H,19,20).
What are the key properties of 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid?
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid has a molecular weight of 431.61 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid is sourced from PubChem (CID 167716763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).