(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide

C16H14BrNO — CID 774831

IUPAC(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-12-7-9-15(14(17)11-12)18-16(19)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/b10-8+
InChIKeyXXRVPQADGBGZMR-CSKARUKUSA-N
MW316.20 g/mol
LogP4.41
Rot. Bonds3

About (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide

(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide (PubChem CID 774831) has the molecular formula C16H14BrNO and a molecular weight of 316.20 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide
PubChem CID774831
Molecular FormulaC16H14BrNO
Molecular Weight316.20 g/mol
Exact Mass315.03
IUPAC Name(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide
SMILESCc1ccc(NC(=O)/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C16H14BrNO/c1-12-7-9-15(14(17)11-12)18-16(19)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/b10-8+
InChIKeyXXRVPQADGBGZMR-CSKARUKUSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide (CID 774831) is (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide is Cc1ccc(NC(=O)/C=C/c2ccccc2)c(Br)c1.
What is the InChIKey of (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide?
The InChIKey is XXRVPQADGBGZMR-CSKARUKUSA-N. The full InChI is InChI=1S/C16H14BrNO/c1-12-7-9-15(14(17)11-12)18-16(19)10-8-13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/b10-8+.
What are the key properties of (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide?
(E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide has a molecular weight of 316.20 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-methylphenyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 774831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).