(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one

C21H15ClINO — CID 166437412

IUPAC(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccc(Cl)cc1I)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClINO/c22-17-11-12-19(18(23)13-17)24-20(15-7-3-1-4-8-15)14-21(25)16-9-5-2-6-10-16/h1-14,24H/b20-14+
InChIKeyHEHSBEUYCDXCRK-XSFVSMFZSA-N
MW459.71 g/mol
LogP6.28
Rot. Bonds5

About (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one

(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one (PubChem CID 166437412) has the molecular formula C21H15ClINO and a molecular weight of 459.71 g/mol. Its IUPAC name is (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
PubChem CID166437412
Molecular FormulaC21H15ClINO
Molecular Weight459.71 g/mol
Exact Mass458.99
IUPAC Name(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccc(Cl)cc1I)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H15ClINO/c22-17-11-12-19(18(23)13-17)24-20(15-7-3-1-4-8-15)14-21(25)16-9-5-2-6-10-16/h1-14,24H/b20-14+
InChIKeyHEHSBEUYCDXCRK-XSFVSMFZSA-N
XLogP6.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.71
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(Methylamino)-5-chlorobenzophenone
CID 13925
Benzamide, N-(4-chlorophenyl)-
CID 96646
N-(3-Chlorophenyl)benzamide
CID 95833
N-(2-Chlorophenyl)benzamide
CID 13918
N-(4-Chlorophenyl)-3-oxo-3-phenylpropanamide
CID 570768
1-(4-Chlorophenyl)-3-(4-ethylanilino)-1-propanone
CID 2060430
N-(2-Benzoyl-4-chlorophenyl)-2-chlorobenzamide
CID 2807150
2-amino-N-(4-chlorophenyl)benzamide
CID 670472
(E)-1-(4-chlorophenyl)-3-(3-methylanilino)prop-2-en-1-one
CID 1896997
2-chloro-N-(4-chlorophenyl)-3-oxo-3-phenylpropanamide
CID 5085610
n,n'-Bis(2-chlorophenyl)benzene-1,4-dicarboxamide
CID 272219
7-Chloro-2-phenylquinolin-4-ol
CID 371056

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one (CID 166437412) is (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one is O=C(/C=C(/Nc1ccc(Cl)cc1I)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one?
The InChIKey is HEHSBEUYCDXCRK-XSFVSMFZSA-N. The full InChI is InChI=1S/C21H15ClINO/c22-17-11-12-19(18(23)13-17)24-20(15-7-3-1-4-8-15)14-21(25)16-9-5-2-6-10-16/h1-14,24H/b20-14+.
What are the key properties of (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one?
(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one has a molecular weight of 459.71 g/mol, XLogP of 6.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 166437412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).