2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C22H15FN4O6 — CID 46497178

IUPAC2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F
InChIInChI=1S/C22H15FN4O6/c23-19-7-2-1-6-18(19)21(28)25-20(13-14-4-3-5-17(12-14)27(32)33)22(29)24-15-8-10-16(11-9-15)26(30)31/h1-13H,(H,24,29)(H,25,28)/b20-13-
InChIKeyAMXOFJGWELYZMM-MOSHPQCFSA-N
MW450.38 g/mol
LogP4.05
Rot. Bonds7

About 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 46497178) has the molecular formula C22H15FN4O6 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID46497178
Molecular FormulaC22H15FN4O6
Molecular Weight450.38 g/mol
Exact Mass450.10
IUPAC Name2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F
InChIInChI=1S/C22H15FN4O6/c23-19-7-2-1-6-18(19)21(28)25-20(13-14-4-3-5-17(12-14)27(32)33)22(29)24-15-8-10-16(11-9-15)26(30)31/h1-13H,(H,24,29)(H,25,28)/b20-13-
InChIKeyAMXOFJGWELYZMM-MOSHPQCFSA-N
XLogP4.05
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.05
H-Bond Donors ≤ 52
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

2-bromo-N-[(Z)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45105629
2-methyl-N-[(E)-3-(naphthalen-2-ylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 35596904
5-chloro-N-[(Z)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497339
5-chloro-N-[(E)-3-(3-fluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 98442447
2-chloro-N-[(Z)-3-(2,4-difluoroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-5-nitrobenzamide
CID 46497297
5-chloro-2-methoxy-N-[(Z)-3-(3-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497337
N-[(E)-3-anilino-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5442602
2-chloro-N-[(Z)-3-(3-chloro-4-methylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-fluorobenzamide
CID 46497223
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
methyl 4-[[(Z)-2-[(5-bromo-2-methoxybenzoyl)amino]-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497401
N-[3-(4-acetylanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-tert-butylbenzamide
CID 1328040
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 46497178) is 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(Nc1ccc([N+](=O)[O-])cc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is AMXOFJGWELYZMM-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H15FN4O6/c23-19-7-2-1-6-18(19)21(28)25-20(13-14-4-3-5-17(12-14)27(32)33)22(29)24-15-8-10-16(11-9-15)26(30)31/h1-13H,(H,24,29)(H,25,28)/b20-13-.
What are the key properties of 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 450.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(Z)-3-(4-nitroanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 46497178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).