N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C23H18BrFN2O3 — CID 5078924

IUPACN-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18BrFN2O3/c1-30-20-12-4-16(5-13-20)22(28)27-21(14-15-2-6-17(24)7-3-15)23(29)26-19-10-8-18(25)9-11-19/h2-14H,1H3,(H,26,29)(H,27,28)
InChIKeyMTRRATSRKQTAHT-UHFFFAOYSA-N
MW469.31 g/mol
LogP5.01
Rot. Bonds6

About N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 5078924) has the molecular formula C23H18BrFN2O3 and a molecular weight of 469.31 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID5078924
Molecular FormulaC23H18BrFN2O3
Molecular Weight469.31 g/mol
Exact Mass468.05
IUPAC NameN-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C23H18BrFN2O3/c1-30-20-12-4-16(5-13-20)22(28)27-21(14-15-2-6-17(24)7-3-15)23(29)26-19-10-8-18(25)9-11-19/h2-14H,1H3,(H,26,29)(H,27,28)
InChIKeyMTRRATSRKQTAHT-UHFFFAOYSA-N
XLogP5.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.31
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(3-bromoanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 99902539
N-[(E)-3-anilino-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1083661
4-[[(Z)-3-(4-methoxyphenyl)-2-[(4-methylbenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 24762063
2-chloro-N-[(E)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6140838
2-chloro-N-[(Z)-1-(4-fluorophenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 6528938
N-[(E)-3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 6385443
N-[1-(4-hydroxyphenyl)-3-(4-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 3972655
N-[3-(4-ethoxyanilino)-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5167576
N-[3-(4-bromoanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3735043
N-[3-(4-ethoxyanilino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 4300653
N-[(Z)-1-(4-fluorophenyl)-3-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19310605
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 5078924) is N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc(Br)cc2)C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is MTRRATSRKQTAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2O3/c1-30-20-12-4-16(5-13-20)22(28)27-21(14-15-2-6-17(24)7-3-15)23(29)26-19-10-8-18(25)9-11-19/h2-14H,1H3,(H,26,29)(H,27,28).
What are the key properties of N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 469.31 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 5078924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).