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

C23H18BrN3O4 — CID 46497157

IUPACN-[(Z)-3-(4-bromoanilino)-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(Br)cc2)c1
InChIInChI=1S/C23H18BrN3O4/c1-15-3-2-4-17(13-15)22(28)26-21(14-16-5-11-20(12-6-16)27(30)31)23(29)25-19-9-7-18(24)8-10-19/h2-14H,1H3,(H,25,29)(H,26,28)/b21-14-
InChIKeyDOIFQZDISRHRJO-STZFKDTASA-N
MW480.32 g/mol
LogP5.08
Rot. Bonds6

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

N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (PubChem CID 46497157) has the molecular formula C23H18BrN3O4 and a molecular weight of 480.32 g/mol. Its IUPAC name is N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
PubChem CID46497157
Molecular FormulaC23H18BrN3O4
Molecular Weight480.32 g/mol
Exact Mass479.05
IUPAC NameN-[(Z)-3-(4-bromoanilino)-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(Br)cc2)c1
InChIInChI=1S/C23H18BrN3O4/c1-15-3-2-4-17(13-15)22(28)26-21(14-16-5-11-20(12-6-16)27(30)31)23(29)25-19-9-7-18(24)8-10-19/h2-14H,1H3,(H,25,29)(H,26,28)/b21-14-
InChIKeyDOIFQZDISRHRJO-STZFKDTASA-N
XLogP5.08
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.32
LogP ≤ 55.08
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
methyl 4-[[(Z)-2-[(3-methylbenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 46497161
N-[(Z)-3-(3-fluoro-4-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 46497173
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
N-[(Z)-3-[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787745
N-[(E)-1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 2266330
N-[1-(4-bromophenyl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-methylbenzamide
CID 1366810
N-[(Z)-3-[4-[2-(4-bromoanilino)-2-oxoethyl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22188578
N-[(Z)-1-(4-bromophenyl)-3-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191212
(E)-2-[(3-bromobenzoyl)amino]-3-(4-nitrophenyl)prop-2-enoate
CID 6961723
N-[3-(naphthalen-2-ylamino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1336158
N-[(Z)-3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]anilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22787738

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The IUPAC name of N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide (CID 46497157) is N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-3-(4-bromoanilino)-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(Br)cc2)c1.
What is the InChIKey of N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
The InChIKey is DOIFQZDISRHRJO-STZFKDTASA-N. The full InChI is InChI=1S/C23H18BrN3O4/c1-15-3-2-4-17(13-15)22(28)26-21(14-16-5-11-20(12-6-16)27(30)31)23(29)25-19-9-7-18(24)8-10-19/h2-14H,1H3,(H,25,29)(H,26,28)/b21-14-.
What are the key properties of N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide?
N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide has a molecular weight of 480.32 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-bromoanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-3-methylbenzamide is sourced from PubChem (CID 46497157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).