N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide

C17H17ClINO4 — CID 76866265

IUPACN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCCOc1c(Cl)cc(CNC(=O)C=Cc2ccc(I)o2)cc1OC
InChIInChI=1S/C17H17ClINO4/c1-3-23-17-13(18)8-11(9-14(17)22-2)10-20-16(21)7-5-12-4-6-15(19)24-12/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyKSDNJCJVKJJGLN-UHFFFAOYSA-N
MW461.68 g/mol
LogP4.27
Rot. Bonds7

About N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide

N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide (PubChem CID 76866265) has the molecular formula C17H17ClINO4 and a molecular weight of 461.68 g/mol. Its IUPAC name is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide
PubChem CID76866265
Molecular FormulaC17H17ClINO4
Molecular Weight461.68 g/mol
Exact Mass460.99
IUPAC NameN-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide
SMILESCCOc1c(Cl)cc(CNC(=O)C=Cc2ccc(I)o2)cc1OC
InChIInChI=1S/C17H17ClINO4/c1-3-23-17-13(18)8-11(9-14(17)22-2)10-20-16(21)7-5-12-4-6-15(19)24-12/h4-9H,3,10H2,1-2H3,(H,20,21)
InChIKeyKSDNJCJVKJJGLN-UHFFFAOYSA-N
XLogP4.27
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.68
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide 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

(E)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-methylphenyl)prop-2-enamide
CID 60533292
1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842197
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 55814699
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
3-(furan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 607372
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 76860857

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide?
The IUPAC name of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide (CID 76866265) is N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide?
The canonical SMILES for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide is CCOc1c(Cl)cc(CNC(=O)C=Cc2ccc(I)o2)cc1OC.
What is the InChIKey of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide?
The InChIKey is KSDNJCJVKJJGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClINO4/c1-3-23-17-13(18)8-11(9-14(17)22-2)10-20-16(21)7-5-12-4-6-15(19)24-12/h4-9H,3,10H2,1-2H3,(H,20,21).
What are the key properties of N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide?
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide has a molecular weight of 461.68 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(5-iodofuran-2-yl)prop-2-enamide is sourced from PubChem (CID 76866265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).