N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide

C16H13BrClNO — CID 1368621

IUPACN-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccccc2Cl)ccc1Br
InChIInChI=1S/C16H13BrClNO/c1-11-10-13(7-8-14(11)17)19-16(20)9-6-12-4-2-3-5-15(12)18/h2-10H,1H3,(H,19,20)
InChIKeyJCMAMMRSOXWXOR-UHFFFAOYSA-N
MW350.64 g/mol
LogP5.06
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide

N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 1368621) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide
PubChem CID1368621
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC NameN-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide
SMILESCc1cc(NC(=O)C=Cc2ccccc2Cl)ccc1Br
InChIInChI=1S/C16H13BrClNO/c1-11-10-13(7-8-14(11)17)19-16(20)9-6-12-4-2-3-5-15(12)18/h2-10H,1H3,(H,19,20)
InChIKeyJCMAMMRSOXWXOR-UHFFFAOYSA-N
XLogP5.06
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 55.06
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 N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide (CID 1368621) is N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide is Cc1cc(NC(=O)C=Cc2ccccc2Cl)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is JCMAMMRSOXWXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-11-10-13(7-8-14(11)17)19-16(20)9-6-12-4-2-3-5-15(12)18/h2-10H,1H3,(H,19,20).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide?
N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 350.64 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 1368621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).