N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C23H21FN2O4 — CID 86942551

IUPACN-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C23H21FN2O4/c1-15(2)30-18-10-11-20(19(24)13-18)25-23(28)21(14-17-9-6-12-29-17)26-22(27)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,28)(H,26,27)/b21-14-
InChIKeyVRQJGVGFZXVMIG-STZFKDTASA-N
MW408.43 g/mol
LogP4.62
Rot. Bonds7

About N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 86942551) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID86942551
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC NameN-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)Oc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C23H21FN2O4/c1-15(2)30-18-10-11-20(19(24)13-18)25-23(28)21(14-17-9-6-12-29-17)26-22(27)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,28)(H,26,27)/b21-14-
InChIKeyVRQJGVGFZXVMIG-STZFKDTASA-N
XLogP4.62
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(furan-2-yl)-3-oxo-3-(2-propan-2-yloxyanilino)prop-1-en-2-yl]-3-methylbenzamide
CID 100637589
3-[[(Z)-2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 19057350
4-[[2-benzamido-3-(furan-2-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 103599554
N-[(E)-1-(furan-2-yl)-3-oxo-3-(propan-2-ylamino)prop-1-en-2-yl]benzamide
CID 5344061
N-[1-(furan-2-yl)-3-oxo-3-[2-(trifluoromethyl)anilino]prop-1-en-2-yl]benzamide
CID 1128742
N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 103599475
N-[(Z)-1-(furan-2-yl)-3-[3-[methyl(propan-2-yl)amino]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 86942665
N-[(Z)-3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 100586118
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[(Z)-1-(furan-2-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]benzamide
CID 5305148
N-[(Z)-1-(furan-2-yl)-3-oxo-3-(1-phenoxypropan-2-ylamino)prop-1-en-2-yl]benzamide
CID 133160677
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 86942551) is N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is CC(C)Oc1ccc(NC(=O)/C(=C/c2ccco2)NC(=O)c2ccccc2)c(F)c1.
What is the InChIKey of N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VRQJGVGFZXVMIG-STZFKDTASA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-15(2)30-18-10-11-20(19(24)13-18)25-23(28)21(14-17-9-6-12-29-17)26-22(27)16-7-4-3-5-8-16/h3-15H,1-2H3,(H,25,28)(H,26,27)/b21-14-.
What are the key properties of N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 408.43 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 86942551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).