methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate

C23H17F3N2O5 — CID 26062121

IUPACmethyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O5/c1-32-22(31)15-7-4-14(5-8-15)6-11-20(29)28-18-10-9-16(13-17(18)23(24,25)26)27-21(30)19-3-2-12-33-19/h2-13H,1H3,(H,27,30)(H,28,29)/b11-6+
InChIKeyYIJWNSBZJNQVEI-IZZDOVSWSA-N
MW458.39 g/mol
LogP4.99
Rot. Bonds6

About methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate (PubChem CID 26062121) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
PubChem CID26062121
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC Namemethyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1
InChIInChI=1S/C23H17F3N2O5/c1-32-22(31)15-7-4-14(5-8-15)6-11-20(29)28-18-10-9-16(13-17(18)23(24,25)26)27-21(30)19-3-2-12-33-19/h2-13H,1H3,(H,27,30)(H,28,29)/b11-6+
InChIKeyYIJWNSBZJNQVEI-IZZDOVSWSA-N
XLogP4.99
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate with MolForge

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Related Compounds

N-[4-[3-(2-bromophenyl)prop-2-enoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55501031
N-[4-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43038208
N-[4-[[(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43038197
N-[4-[(4-ethoxy-3-methylbenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86938042
methyl 4-[(E)-3-(furan-2-yl)-3-oxoprop-1-enyl]benzoate
CID 6264432
N-[4-[3-(4-ethylphenyl)propanoylamino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 55500727
N-[4-[(2-chlorobenzoyl)amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 43041357
N-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 55573943
N-[4-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062195
N-[4-(2-phenoxypropanoylamino)-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 46698388
N-[4-[3-(4-chlorophenyl)prop-2-enoylamino]phenyl]furan-2-carboxamide
CID 1015757
N-[4-[[2-(4-bromophenyl)acetyl]amino]-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 26062040

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate (CID 26062121) is methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is YIJWNSBZJNQVEI-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-32-22(31)15-7-4-14(5-8-15)6-11-20(29)28-18-10-9-16(13-17(18)23(24,25)26)27-21(30)19-3-2-12-33-19/h2-13H,1H3,(H,27,30)(H,28,29)/b11-6+.
What are the key properties of methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 458.39 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[4-(furan-2-carbonylamino)-2-(trifluoromethyl)anilino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 26062121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).