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

C24H20FN3O4 — CID 46497173

IUPACN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C24H20FN3O4/c1-15-4-3-5-18(12-15)23(29)27-22(13-17-7-10-20(11-8-17)28(31)32)24(30)26-19-9-6-16(2)21(25)14-19/h3-14H,1-2H3,(H,26,30)(H,27,29)/b22-13-
InChIKeyIQEFBDGECDMWGE-XKZIYDEJSA-N
MW433.44 g/mol
LogP4.76
Rot. Bonds6

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

N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 46497173) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID46497173
Molecular FormulaC24H20FN3O4
Molecular Weight433.44 g/mol
Exact Mass433.14
IUPAC NameN-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)c1
InChIInChI=1S/C24H20FN3O4/c1-15-4-3-5-18(12-15)23(29)27-22(13-17-7-10-20(11-8-17)28(31)32)24(30)26-19-9-6-16(2)21(25)14-19/h3-14H,1-2H3,(H,26,30)(H,27,29)/b22-13-
InChIKeyIQEFBDGECDMWGE-XKZIYDEJSA-N
XLogP4.76
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(Z)-3-(4-fluoroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497162
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497157
methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497161
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[1-(4-nitrophenyl)-3-oxo-3-[3-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1118828
N-[(E)-3-[3-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311735
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738
N-[1-(4-methoxyphenyl)-3-(3-methylanilino)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 3797920
N-[(E)-3-[3-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19311655
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(2-methyl-5-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310756
N-[(Z)-3-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19313708
N-[(Z)-1-(4-methylphenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19313898

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 46497173) is N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is Cc1cccc(C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)Nc2ccc(C)c(F)c2)c1.
What is the InChIKey of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is IQEFBDGECDMWGE-XKZIYDEJSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-15-4-3-5-18(12-15)23(29)27-22(13-17-7-10-20(11-8-17)28(31)32)24(30)26-19-9-6-16(2)21(25)14-19/h3-14H,1-2H3,(H,26,30)(H,27,29)/b22-13-.
What are the key properties of N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 433.44 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46497173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).