(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

C18H18BrNO — CID 51042955

IUPAC(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-13,20H,1-2H3/b12-11+
InChIKeyHRLFDINBDLKLFV-VAWYXSNFSA-N
MW344.25 g/mol
LogP5.38
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (PubChem CID 51042955) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
PubChem CID51042955
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
SMILESCC(C)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-13,20H,1-2H3/b12-11+
InChIKeyHRLFDINBDLKLFV-VAWYXSNFSA-N
XLogP5.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.25
LogP ≤ 55.38
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

(E)-3-(4-methylsulfanylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858548
(E)-1-(4-propan-2-ylphenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858524
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
(E)-3-(3,5-difluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858508
(E)-1-(4-butoxyphenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51045668
(E)-3-(3-chloro-4-fluoroanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858517
(Z)-1-(4-bromophenyl)-3-[4-(trifluoromethyl)anilino]prop-2-en-1-one
CID 18530697
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
1-(4-bromophenyl)-3-(3,4-difluoroanilino)prop-2-en-1-one
CID 887227
(E)-1-(4-propan-2-ylphenyl)-3-[3-(trifluoromethyl)anilino]prop-2-en-1-one
CID 46858523
(E)-3-(2,3-dimethylanilino)-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 46858478
(E)-3-(4-acetylanilino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 5409095

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one (CID 51042955) is (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is CC(C)c1ccc(N/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
The InChIKey is HRLFDINBDLKLFV-VAWYXSNFSA-N. The full InChI is InChI=1S/C18H18BrNO/c1-13(2)14-5-9-17(10-6-14)20-12-11-18(21)15-3-7-16(19)8-4-15/h3-13,20H,1-2H3/b12-11+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one has a molecular weight of 344.25 g/mol, XLogP of 5.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one is sourced from PubChem (CID 51042955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).