(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one

C16H14BrNO — CID 2267831

IUPAC(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one
SMILESCc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C16H14BrNO/c1-12-11-14(7-8-15(12)17)18-10-9-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b10-9+
InChIKeyDFUPWOOQMQSUNB-MDZDMXLPSA-N
MW316.20 g/mol
LogP4.57
Rot. Bonds4

About (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one

(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one (PubChem CID 2267831) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one
PubChem CID2267831
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one
SMILESCc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br
InChIInChI=1S/C16H14BrNO/c1-12-11-14(7-8-15(12)17)18-10-9-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b10-9+
InChIKeyDFUPWOOQMQSUNB-MDZDMXLPSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one (CID 2267831) is (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one is Cc1cc(N/C=C/C(=O)c2ccccc2)ccc1Br.
What is the InChIKey of (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one?
The InChIKey is DFUPWOOQMQSUNB-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-12-11-14(7-8-15(12)17)18-10-9-16(19)13-5-3-2-4-6-13/h2-11,18H,1H3/b10-9+.
What are the key properties of (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one?
(E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one has a molecular weight of 316.20 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-3-methylanilino)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 2267831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).