N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

C22H18F2N2O5 — CID 103599475

IUPACN-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C22H18F2N2O5/c1-29-18-10-9-15(12-19(18)31-22(23)24)25-21(28)17(13-16-8-5-11-30-16)26-20(27)14-6-3-2-4-7-14/h2-13,22H,1H3,(H,25,28)(H,26,27)
InChIKeyNQMHBCYFLFZGCD-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.30
Rot. Bonds8

About N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 103599475) has the molecular formula C22H18F2N2O5 and a molecular weight of 428.39 g/mol. Its IUPAC name is N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID103599475
Molecular FormulaC22H18F2N2O5
Molecular Weight428.39 g/mol
Exact Mass428.12
IUPAC NameN-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1OC(F)F
InChIInChI=1S/C22H18F2N2O5/c1-29-18-10-9-15(12-19(18)31-22(23)24)25-21(28)17(13-16-8-5-11-30-16)26-20(27)14-6-3-2-4-7-14/h2-13,22H,1H3,(H,25,28)(H,26,27)
InChIKeyNQMHBCYFLFZGCD-UHFFFAOYSA-N
XLogP4.30
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-(4-ethoxy-3-methoxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942231
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-[(Z)-1-(furan-2-yl)-3-(naphthalen-2-ylamino)-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
CID 100753628
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229
4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270500
N-[(Z)-3-(4-chloroanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942191
N-[3-(3,4-dimethylanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2836098
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)-1-(furan-2-yl)-3-(4-methylanilino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 40520569
N-[(Z)-3-(2-fluoro-4-propan-2-yloxyanilino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 86942551
N-[(Z)-1-(furan-2-yl)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 86942202

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 103599475) is N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(NC(=O)C(=Cc2ccco2)NC(=O)c2ccccc2)cc1OC(F)F.
What is the InChIKey of N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NQMHBCYFLFZGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N2O5/c1-29-18-10-9-15(12-19(18)31-22(23)24)25-21(28)17(13-16-8-5-11-30-16)26-20(27)14-6-3-2-4-7-14/h2-13,22H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 428.39 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(difluoromethoxy)-4-methoxyanilino]-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 103599475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).