ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate

C13H15ClINO3 — CID 103734908

IUPACethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClINO3/c1-2-19-12(17)4-3-7-16-13(18)9-5-6-11(15)10(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyPHVZRBCBVCPMDH-UHFFFAOYSA-N
MW395.62 g/mol
LogP3.02
Rot. Bonds6

About ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate

ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate (PubChem CID 103734908) has the molecular formula C13H15ClINO3 and a molecular weight of 395.62 g/mol. Its IUPAC name is ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
PubChem CID103734908
Molecular FormulaC13H15ClINO3
Molecular Weight395.62 g/mol
Exact Mass394.98
IUPAC Nameethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C13H15ClINO3/c1-2-19-12(17)4-3-7-16-13(18)9-5-6-11(15)10(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,16,18)
InChIKeyPHVZRBCBVCPMDH-UHFFFAOYSA-N
XLogP3.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.62
LogP ≤ 53.02
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 ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate 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

ethyl 4-[(3,4-dimethylbenzoyl)amino]butanoate
CID 60637398
3-chloro-N-decyl-4-iodobenzamide
CID 103222152
3-chloro-4-iodo-N-(3-iodopropyl)benzamide
CID 103212807
3-chloro-N-(4-hydroxybutyl)-4-iodobenzamide
CID 106842281
ethyl 4-[(4-carbamoylbenzoyl)amino]butanoate
CID 37260222
ethyl 4-[(2,5-dichlorobenzoyl)amino]butanoate
CID 60637290
ethyl 4-[(3-chloro-5-methylbenzoyl)amino]butanoate
CID 80980209
ethyl 4-(2,3-dihydro-1H-isoindole-5-carbonylamino)butanoate
CID 103999025
ethyl 4-[(5-chloro-2-methylbenzoyl)amino]butanoate
CID 113329829
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
ethyl 2-[(3-chloro-4-iodobenzoyl)-propylamino]acetate
CID 103736240
ethyl 3-[(4-bromo-3-hydroxybenzoyl)amino]propanoate
CID 103830570

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate?
The IUPAC name of ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate (CID 103734908) is ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate is CCOC(=O)CCCNC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate?
The InChIKey is PHVZRBCBVCPMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO3/c1-2-19-12(17)4-3-7-16-13(18)9-5-6-11(15)10(14)8-9/h5-6,8H,2-4,7H2,1H3,(H,16,18).
What are the key properties of ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate?
ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate has a molecular weight of 395.62 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chloro-4-iodobenzoyl)amino]butanoate is sourced from PubChem (CID 103734908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).