N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

C23H19BrN2O2 — CID 2131129

IUPACN-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27)/b21-15+
InChIKeyDHXHUFYDHCARMH-RCCKNPSSSA-N
MW435.32 g/mol
LogP5.17
Rot. Bonds5

About N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2131129) has the molecular formula C23H19BrN2O2 and a molecular weight of 435.32 g/mol. Its IUPAC name is N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2131129
Molecular FormulaC23H19BrN2O2
Molecular Weight435.32 g/mol
Exact Mass434.06
IUPAC NameN-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27)/b21-15+
InChIKeyDHXHUFYDHCARMH-RCCKNPSSSA-N
XLogP5.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.32
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide (CID 2131129) is N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is DHXHUFYDHCARMH-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H19BrN2O2/c1-16-7-9-18(10-8-16)22(27)26-21(15-17-5-3-2-4-6-17)23(28)25-20-13-11-19(24)12-14-20/h2-15H,1H3,(H,25,28)(H,26,27)/b21-15+.
What are the key properties of N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 435.32 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(4-bromoanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2131129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).