(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide

C17H15ClINO — CID 17274650

IUPAC(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C)c1I
InChIInChI=1S/C17H15ClINO/c1-11-9-15(10-12(2)17(11)19)20-16(21)8-5-13-3-6-14(18)7-4-13/h3-10H,1-2H3,(H,20,21)/b8-5+
InChIKeyADQFAANOYRDSEB-VMPITWQZSA-N
MW411.67 g/mol
LogP5.21
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide (PubChem CID 17274650) has the molecular formula C17H15ClINO and a molecular weight of 411.67 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide
PubChem CID17274650
Molecular FormulaC17H15ClINO
Molecular Weight411.67 g/mol
Exact Mass410.99
IUPAC Name(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide
SMILESCc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C)c1I
InChIInChI=1S/C17H15ClINO/c1-11-9-15(10-12(2)17(11)19)20-16(21)8-5-13-3-6-14(18)7-4-13/h3-10H,1-2H3,(H,20,21)/b8-5+
InChIKeyADQFAANOYRDSEB-VMPITWQZSA-N
XLogP5.21
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.67
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-(3-iodo-4-methylphenyl)prop-2-enamide
CID 7925553
5-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-2-hydroxy-3-methylbenzoic acid
CID 28677673
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692427
(E)-3-(4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 692428
(E)-3-(4-chlorophenyl)-N-(3,5-dichloro-4-hydroxyphenyl)prop-2-enamide
CID 82880971
(E)-N-(3-acetamido-4-methylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 54777513
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
N-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 763457
(E)-N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 17274609
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide (CID 17274650) is (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide is Cc1cc(NC(=O)/C=C/c2ccc(Cl)cc2)cc(C)c1I.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide?
The InChIKey is ADQFAANOYRDSEB-VMPITWQZSA-N. The full InChI is InChI=1S/C17H15ClINO/c1-11-9-15(10-12(2)17(11)19)20-16(21)8-5-13-3-6-14(18)7-4-13/h3-10H,1-2H3,(H,20,21)/b8-5+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide has a molecular weight of 411.67 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(4-iodo-3,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 17274650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).