methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate

C25H22N2O4 — CID 126243767

IUPACmethyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)o2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-13-19(25(29)30-3)9-11-22(16)23-12-10-21(31-23)14-20(15-26)24(28)27-17(2)18-7-5-4-6-8-18/h4-14,17H,1-3H3,(H,27,28)/b20-14-/t17-/m1/s1
InChIKeyVSBACDSSJCZNNP-LCJWNIEWSA-N
MW414.46 g/mol
LogP4.83
Rot. Bonds6

About methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate

methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate (PubChem CID 126243767) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
PubChem CID126243767
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Namemethyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)o2)c(C)c1
InChIInChI=1S/C25H22N2O4/c1-16-13-19(25(29)30-3)9-11-22(16)23-12-10-21(31-23)14-20(15-26)24(28)27-17(2)18-7-5-4-6-8-18/h4-14,17H,1-3H3,(H,27,28)/b20-14-/t17-/m1/s1
InChIKeyVSBACDSSJCZNNP-LCJWNIEWSA-N
XLogP4.83
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.83
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-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 126248797
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 840901
methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765
(E)-3-[5-(2-chloro-4-nitrophenyl)furan-2-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6196976
methyl 4-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]benzoate
CID 2438064
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126229124
(Z)-2-cyano-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126238508
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoic acid
CID 1269349
(E)-2-cyano-3-[5-(2-methylcyclopropyl)furan-2-yl]-N-(1-phenylethyl)prop-2-enamide
CID 166404368
(Z)-2-cyano-3-(furan-2-yl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40543296

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate (CID 126243767) is methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(=O)N[C@H](C)c3ccccc3)o2)c(C)c1.
What is the InChIKey of methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate?
The InChIKey is VSBACDSSJCZNNP-LCJWNIEWSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-13-19(25(29)30-3)9-11-22(16)23-12-10-21(31-23)14-20(15-26)24(28)27-17(2)18-7-5-4-6-8-18/h4-14,17H,1-3H3,(H,27,28)/b20-14-/t17-/m1/s1.
What are the key properties of methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate?
methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate has a molecular weight of 414.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(Z)-2-cyano-3-oxo-3-[[(1R)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]-3-methylbenzoate is sourced from PubChem (CID 126243767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).