3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid

C21H14BrN3O7 — CID 2270711

IUPAC3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H14BrN3O7/c22-18-8-7-17(32-18)20(27)24-16(10-12-3-1-6-15(9-12)25(30)31)19(26)23-14-5-2-4-13(11-14)21(28)29/h1-11H,(H,23,26)(H,24,27)(H,28,29)/b16-10-
InChIKeyWDLFDKGOLPEZQG-YBEGLDIGSA-N
MW500.26 g/mol
LogP4.06
Rot. Bonds7

About 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid

3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (PubChem CID 2270711) has the molecular formula C21H14BrN3O7 and a molecular weight of 500.26 g/mol. Its IUPAC name is 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
PubChem CID2270711
Molecular FormulaC21H14BrN3O7
Molecular Weight500.26 g/mol
Exact Mass499.00
IUPAC Name3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1
InChIInChI=1S/C21H14BrN3O7/c22-18-8-7-17(32-18)20(27)24-16(10-12-3-1-6-15(9-12)25(30)31)19(26)23-14-5-2-4-13(11-14)21(28)29/h1-11H,(H,23,26)(H,24,27)(H,28,29)/b16-10-
InChIKeyWDLFDKGOLPEZQG-YBEGLDIGSA-N
XLogP4.06
TPSA151.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.26
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoate
CID 1312716
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
3-[[2-[(2-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 1362213
2-[[2-[(5-bromofuran-2-carbonyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 2932896
5-bromo-N-[3-(naphthalen-2-ylamino)-3-oxo-1-phenylprop-1-en-2-yl]furan-2-carboxamide
CID 3126160
3-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]benzoic acid
CID 2887876
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[3-anilino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-5-bromofuran-2-carboxamide
CID 1099847
2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1328040
3-[3-(3-nitrophenyl)prop-2-enoylamino]benzoic acid
CID 54024804
2-acetamido-N-(3,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 4926208

Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid (CID 2270711) is 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)o1.
What is the InChIKey of 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
The InChIKey is WDLFDKGOLPEZQG-YBEGLDIGSA-N. The full InChI is InChI=1S/C21H14BrN3O7/c22-18-8-7-17(32-18)20(27)24-16(10-12-3-1-6-15(9-12)25(30)31)19(26)23-14-5-2-4-13(11-14)21(28)29/h1-11H,(H,23,26)(H,24,27)(H,28,29)/b16-10-.
What are the key properties of 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid?
3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid has a molecular weight of 500.26 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-2-[(5-bromofuran-2-carbonyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 2270711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).