(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one

C21H16BrNO — CID 15112394

IUPAC(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccccc1Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrNO/c22-18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-21(24)17-11-5-2-6-12-17/h1-15,23H/b20-15+
InChIKeyLHVVOZMICNUIRK-HMMYKYKNSA-N
MW378.27 g/mol
LogP5.78
Rot. Bonds5

About (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one

(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one (PubChem CID 15112394) has the molecular formula C21H16BrNO and a molecular weight of 378.27 g/mol. Its IUPAC name is (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
PubChem CID15112394
Molecular FormulaC21H16BrNO
Molecular Weight378.27 g/mol
Exact Mass377.04
IUPAC Name(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one
SMILESO=C(/C=C(/Nc1ccccc1Br)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16BrNO/c22-18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-21(24)17-11-5-2-6-12-17/h1-15,23H/b20-15+
InChIKeyLHVVOZMICNUIRK-HMMYKYKNSA-N
XLogP5.78
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(2-bromo-4-methoxyanilino)-1,3-diphenylprop-2-en-1-one
CID 141419848
N-[2-[[3-(4-chlorophenyl)-3-oxo-1-phenylprop-1-enyl]amino]phenyl]acetamide
CID 175155233
(Z)-3-(3-chloro-2-fluoroanilino)-1,3-diphenylprop-2-en-1-one
CID 53384954
(2-bromophenyl)carbamic acid
CID 15021878
(Z)-3-anilino-3-phenyl-1-(4-phenylphenyl)prop-2-en-1-one
CID 51356633
(E)-3-(4-chloro-2-iodoanilino)-1,3-diphenylprop-2-en-1-one
CID 166437412
(E)-1-(3-fluorophenyl)-3-(2-iodoanilino)-3-phenylprop-2-en-1-one
CID 166437831
4-benzamido-N-(2-bromophenyl)benzamide
CID 17153303
(Z)-1,3-diphenyl-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 53385273
2-[[(Z)-3-oxo-1,3-diphenylprop-1-enyl]amino]acetic acid
CID 102299581
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-3-iodobenzamide
CID 3258895

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one?
The IUPAC name of (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one (CID 15112394) is (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one is O=C(/C=C(/Nc1ccccc1Br)c1ccccc1)c1ccccc1.
What is the InChIKey of (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one?
The InChIKey is LHVVOZMICNUIRK-HMMYKYKNSA-N. The full InChI is InChI=1S/C21H16BrNO/c22-18-13-7-8-14-19(18)23-20(16-9-3-1-4-10-16)15-21(24)17-11-5-2-6-12-17/h1-15,23H/b20-15+.
What are the key properties of (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one?
(E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one has a molecular weight of 378.27 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromoanilino)-1,3-diphenylprop-2-en-1-one is sourced from PubChem (CID 15112394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).