(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

(Z)-3-[4-chloro-2-[(E)-2-phenylethenyl]anilino]-1,3-diphenylprop-2-en-1-one
CID 135072365
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one
CID 166437831
(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
CID 15112394
methyl N-(4-chloro-2-iodophenyl)carbamate
CID 103767047
3-bromo-N-(4-chloro-2-iodophenyl)benzamide
CID 107626124
5-(4-chloro-2-iodoanilino)-5-oxopentanoic acid
CID 104573932
5-chloro-N-(4-chloro-2-iodophenyl)-2-iodobenzamide
CID 114030741
1-amino-3-(4-chloro-2-iodophenyl)urea
CID 107629399
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932
4-tert-butyl-N-(4-chloro-2-iodophenyl)benzamide
CID 107640588
N-(4-chloro-2-iodophenyl)-2-ethylbenzamide
CID 113268300

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).