butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate

C18H17ClINO3 — CID 2298823

IUPACbutyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1
InChIInChI=1S/C18H17ClINO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-11-13(20)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyFZBSFPJOOVLGSL-UHFFFAOYSA-N
MW457.70 g/mol
LogP5.15
Rot. Bonds6

About butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate

butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate (PubChem CID 2298823) has the molecular formula C18H17ClINO3 and a molecular weight of 457.70 g/mol. Its IUPAC name is butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
PubChem CID2298823
Molecular FormulaC18H17ClINO3
Molecular Weight457.70 g/mol
Exact Mass456.99
IUPAC Namebutyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1
InChIInChI=1S/C18H17ClINO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-11-13(20)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,22)
InChIKeyFZBSFPJOOVLGSL-UHFFFAOYSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate 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

butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
butyl 4-[(2,3,6-trichlorobenzoyl)amino]benzoate
CID 19171011
butyl 2-[(2-chloro-5-iodobenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 17127730
2-chloro-N-(4-ethoxyphenyl)-5-iodobenzamide
CID 1118900
butyl 4-[(3-chloro-4-methoxybenzoyl)amino]benzoate
CID 44871422
propyl 4-[(2-chloro-5-methylsulfanylbenzoyl)amino]benzoate
CID 26864988
butyl 4-[(2-methylfuran-3-carbonyl)amino]benzoate
CID 2163924
butyl 4-[(2,4-difluorobenzoyl)amino]benzoate
CID 7760837
butyl 4-[[3-chloro-4-(methanesulfonamido)benzoyl]amino]benzoate
CID 92686022
ethyl 4-[(4-butoxy-3,5-dichlorobenzoyl)amino]benzoate
CID 18848348
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
CID 91683073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate (CID 2298823) is butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2cc(I)ccc2Cl)cc1.
What is the InChIKey of butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate?
The InChIKey is FZBSFPJOOVLGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClINO3/c1-2-3-10-24-18(23)12-4-7-14(8-5-12)21-17(22)15-11-13(20)6-9-16(15)19/h4-9,11H,2-3,10H2,1H3,(H,21,22).
What are the key properties of butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate?
butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate has a molecular weight of 457.70 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2-chloro-5-iodobenzoyl)amino]benzoate is sourced from PubChem (CID 2298823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).