2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide

C20H15Br2NO2 — CID 46887688

IUPAC2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15Br2NO2/c1-14(21)20(25)23-18-10-4-16(5-11-18)7-13-19(24)12-6-15-2-8-17(22)9-3-15/h2-13H,1H2,(H,23,25)/b12-6+,13-7+
InChIKeyMGTZHHAQQPFTTJ-PWHKKFIBSA-N
MW461.15 g/mol
LogP5.59
Rot. Bonds6

About 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide

2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide (PubChem CID 46887688) has the molecular formula C20H15Br2NO2 and a molecular weight of 461.15 g/mol. Its IUPAC name is 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide
PubChem CID46887688
Molecular FormulaC20H15Br2NO2
Molecular Weight461.15 g/mol
Exact Mass458.95
IUPAC Name2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide
SMILESC=C(Br)C(=O)Nc1ccc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIInChI=1S/C20H15Br2NO2/c1-14(21)20(25)23-18-10-4-16(5-11-18)7-13-19(24)12-6-15-2-8-17(22)9-3-15/h2-13H,1H2,(H,23,25)/b12-6+,13-7+
InChIKeyMGTZHHAQQPFTTJ-PWHKKFIBSA-N
XLogP5.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.15
LogP ≤ 55.59
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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Related Compounds

N-(4-methylphenyl)-3-phenylacrylamide
CID 787183
4-bromo-N-phenylbenzamide
CID 690966
(2E)-N-(2-Bromo-4-methylphenyl)-3-phenylprop-2-enamide
CID 774831
(2E)-N-(3-bromophenyl)-3-phenylprop-2-enamide
CID 874919
(1E,4E)-1-(4-bromophenyl)-5-[4-(dimethylamino)phenyl]penta-1,4-dien-3-one
CID 20513547
2-bromo-N-[4-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 44592271
(E)-4-(4-bromophenyl)-4-oxo-N-phenylbut-2-enamide
CID 71654500
N-[3-[(E)-3-anilino-3-oxoprop-1-enyl]phenyl]-2-bromoprop-2-enamide
CID 90682183
2-bromo-N-[3-[(E)-3-(3-fluoroanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 90682186
2-bromo-N-[3-[(E)-3-(4-methylanilino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 90682189
4-(4-bromophenyl)-N-(4-fluorophenyl)-4-oxobutanamide
CID 1341281
4-({2-[(4-Bromophenyl)ethynyl]phenyl}amino)-4-oxo-2-butenoic acid
CID 2058873

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide?
The IUPAC name of 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide (CID 46887688) is 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide.
What is the SMILES notation for 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide?
The canonical SMILES for 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide is C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)/C=C/c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide?
The InChIKey is MGTZHHAQQPFTTJ-PWHKKFIBSA-N. The full InChI is InChI=1S/C20H15Br2NO2/c1-14(21)20(25)23-18-10-4-16(5-11-18)7-13-19(24)12-6-15-2-8-17(22)9-3-15/h2-13H,1H2,(H,23,25)/b12-6+,13-7+.
What are the key properties of 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide?
2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide has a molecular weight of 461.15 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-[(1E,4E)-5-(4-bromophenyl)-3-oxopenta-1,4-dienyl]phenyl]prop-2-enamide is sourced from PubChem (CID 46887688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).