methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate

C22H22N2O4 — CID 126194882

IUPACmethyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCCC3)o2)c1C
InChIInChI=1S/C22H22N2O4/c1-14-18(8-5-9-19(14)22(26)27-2)20-11-10-17(28-20)12-15(13-23)21(25)24-16-6-3-4-7-16/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,24,25)/b15-12-
InChIKeyIQOPTSKHKNIEIG-QINSGFPZSA-N
MW378.43 g/mol
LogP4.01
Rot. Bonds5

About methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate

methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate (PubChem CID 126194882) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
PubChem CID126194882
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCCC3)o2)c1C
InChIInChI=1S/C22H22N2O4/c1-14-18(8-5-9-19(14)22(26)27-2)20-11-10-17(28-20)12-15(13-23)21(25)24-16-6-3-4-7-16/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,24,25)/b15-12-
InChIKeyIQOPTSKHKNIEIG-QINSGFPZSA-N
XLogP4.01
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.01
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 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1491702
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2713030
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
methyl 3-[3-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-2-methylbenzoate
CID 126198901
(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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate?
The IUPAC name of methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate (CID 126194882) is methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate is COC(=O)c1cccc(-c2ccc(/C=C(/C#N)C(=O)NC3CCCC3)o2)c1C.
What is the InChIKey of methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate?
The InChIKey is IQOPTSKHKNIEIG-QINSGFPZSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-14-18(8-5-9-19(14)22(26)27-2)20-11-10-17(28-20)12-15(13-23)21(25)24-16-6-3-4-7-16/h5,8-12,16H,3-4,6-7H2,1-2H3,(H,24,25)/b15-12-.
What are the key properties of methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate?
methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate has a molecular weight of 378.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate is sourced from PubChem (CID 126194882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).