(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide

C16H13BrClNO — CID 2671445

IUPAC(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H13BrClNO/c1-11-14(18)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(17)10-12/h2-10H,1H3,(H,19,20)/b9-8+
InChIKeyWJGUUGLYLQSOEN-CMDGGOBGSA-N
MW350.64 g/mol
LogP5.06
Rot. Bonds3

About (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide

(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide (PubChem CID 2671445) has the molecular formula C16H13BrClNO and a molecular weight of 350.64 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
PubChem CID2671445
Molecular FormulaC16H13BrClNO
Molecular Weight350.64 g/mol
Exact Mass348.99
IUPAC Name(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide
SMILESCc1c(Cl)cccc1NC(=O)/C=C/c1cccc(Br)c1
InChIInChI=1S/C16H13BrClNO/c1-11-14(18)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(17)10-12/h2-10H,1H3,(H,19,20)/b9-8+
InChIKeyWJGUUGLYLQSOEN-CMDGGOBGSA-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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Related Compounds

(E)-N-(3-chloro-2-methylphenyl)-3-(3-methylphenyl)prop-2-enamide
CID 9414069
(E)-N-(3-chloro-2-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 792205
2-[3-(3-bromophenyl)prop-2-enoylamino]benzoic acid
CID 54554141
(E)-3-(3-bromophenyl)-N-(3,5-dichlorophenyl)prop-2-enamide
CID 6158871
3-(3-bromophenyl)-N-[2-(hydroxymethyl)phenyl]prop-2-enamide
CID 76905377
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
methyl 2-[3-(3-bromophenyl)prop-2-enoylamino]-5-chlorobenzoate
CID 66680219
(E)-3-(3-aminophenyl)-N-(3-bromo-2-methylphenyl)prop-2-enamide
CID 107625190
(E)-3-(3-bromophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 2060872
4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
CID 4622358
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide (CID 2671445) is (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide is Cc1c(Cl)cccc1NC(=O)/C=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
The InChIKey is WJGUUGLYLQSOEN-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H13BrClNO/c1-11-14(18)6-3-7-15(11)19-16(20)9-8-12-4-2-5-13(17)10-12/h2-10H,1H3,(H,19,20)/b9-8+.
What are the key properties of (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)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 (E)-3-(3-bromophenyl)-N-(3-chloro-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 2671445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).