2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid

C16H12BrNO4 — CID 1293136

IUPAC2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H12BrNO4/c17-14-10-9-13(22-14)15(19)18-12(16(20)21)8-4-7-11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,20,21)
InChIKeyFAJURQBOZOKKAD-UHFFFAOYSA-N
MW362.18 g/mol
LogP3.45
Rot. Bonds5

About 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid

2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid (PubChem CID 1293136) has the molecular formula C16H12BrNO4 and a molecular weight of 362.18 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid
PubChem CID1293136
Molecular FormulaC16H12BrNO4
Molecular Weight362.18 g/mol
Exact Mass360.99
IUPAC Name2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C16H12BrNO4/c17-14-10-9-13(22-14)15(19)18-12(16(20)21)8-4-7-11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,20,21)
InChIKeyFAJURQBOZOKKAD-UHFFFAOYSA-N
XLogP3.45
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(benzylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]-5-bromofuran-2-carboxamide
CID 1313005
(E)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoate
CID 7375615
(2Z,4E)-5-phenyl-2-(3-phenylprop-2-enoylamino)penta-2,4-dienoic acid
CID 155299093
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
N-[(2E,4E)-1-amino-1-oxo-5-phenylpenta-2,4-dien-2-yl]-2-bromobenzamide
CID 6512518
(2S)-2-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-phenylprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 2291926
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
CID 1099847
N-(1-amino-1-oxo-5-phenylpenta-2,4-dien-2-yl)-2-chlorobenzamide
CID 3697054
5-bromo-N-(4-phenylphenyl)furan-2-carboxamide
CID 6624475
N-(1-morpholin-4-yl-1-oxo-5-phenylpenta-2,4-dien-2-yl)benzamide
CID 3118289
methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid (CID 1293136) is 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid is O=C(O)C(=CC=Cc1ccccc1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid?
The InChIKey is FAJURQBOZOKKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO4/c17-14-10-9-13(22-14)15(19)18-12(16(20)21)8-4-7-11-5-2-1-3-6-11/h1-10H,(H,18,19)(H,20,21).
What are the key properties of 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid?
2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid has a molecular weight of 362.18 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-carbonyl)amino]-5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 1293136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).