2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C18H13Br2NO2 — CID 44592271

IUPAC2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13Br2NO2/c1-12(19)18(23)21-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(20)8-6-14/h2-11H,1H2,(H,21,23)/b11-4+
InChIKeyWAYCLHBGCKVTIH-NYYWCZLTSA-N
MW435.12 g/mol
LogP5.19
Rot. Bonds5

About 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide

2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 44592271) has the molecular formula C18H13Br2NO2 and a molecular weight of 435.12 g/mol. Its IUPAC name is 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID44592271
Molecular FormulaC18H13Br2NO2
Molecular Weight435.12 g/mol
Exact Mass432.93
IUPAC Name2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H13Br2NO2/c1-12(19)18(23)21-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(20)8-6-14/h2-11H,1H2,(H,21,23)/b11-4+
InChIKeyWAYCLHBGCKVTIH-NYYWCZLTSA-N
XLogP5.19
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.12
LogP ≤ 55.19
H-Bond Donors ≤ 51
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 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 44592271) is 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is WAYCLHBGCKVTIH-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H13Br2NO2/c1-12(19)18(23)21-16-9-2-13(3-10-16)4-11-17(22)14-5-7-15(20)8-6-14/h2-11H,1H2,(H,21,23)/b11-4+.
What are the key properties of 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 435.12 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 44592271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).