methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate

C23H24N2O4 — CID 126120765

IUPACmethyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-15-12-16(23(27)28-2)8-10-20(15)21-11-9-19(29-21)13-17(14-24)22(26)25-18-6-4-3-5-7-18/h8-13,18H,3-7H2,1-2H3,(H,25,26)/b17-13+
InChIKeyJPURZFPXZNCWMZ-GHRIWEEISA-N
MW392.46 g/mol
LogP4.40
Rot. Bonds5

About methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate

methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126120765) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
PubChem CID126120765
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(C)c1
InChIInChI=1S/C23H24N2O4/c1-15-12-16(23(27)28-2)8-10-20(15)21-11-9-19(29-21)13-17(14-24)22(26)25-18-6-4-3-5-7-18/h8-13,18H,3-7H2,1-2H3,(H,25,26)/b17-13+
InChIKeyJPURZFPXZNCWMZ-GHRIWEEISA-N
XLogP4.40
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
CID 126194882
methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126243767
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
methyl 4-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]benzoate
CID 17373364
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate (CID 126120765) is methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(C)c1.
What is the InChIKey of methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is JPURZFPXZNCWMZ-GHRIWEEISA-N. The full InChI is InChI=1S/C23H24N2O4/c1-15-12-16(23(27)28-2)8-10-20(15)21-11-9-19(29-21)13-17(14-24)22(26)25-18-6-4-3-5-7-18/h8-13,18H,3-7H2,1-2H3,(H,25,26)/b17-13+.
What are the key properties of methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 392.46 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126120765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).