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

C23H18N2O4 — CID 2713030

IUPACmethyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C23H18N2O4/c1-15-7-9-17(10-8-15)25-22(26)16(14-24)13-18-11-12-21(29-18)19-5-3-4-6-20(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)/b16-13+
InChIKeyDDZYLPLAGBBLTL-DTQAZKPQSA-N
MW386.41 g/mol
LogP4.59
Rot. Bonds5

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

methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 2713030) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID2713030
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Namemethyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)o1
InChIInChI=1S/C23H18N2O4/c1-15-7-9-17(10-8-15)25-22(26)16(14-24)13-18-11-12-21(29-18)19-5-3-4-6-20(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)/b16-13+
InChIKeyDDZYLPLAGBBLTL-DTQAZKPQSA-N
XLogP4.59
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.59
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 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

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Related Compounds

2-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269175
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
2-[5-[3-(3-chloro-4-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355661
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
3-[5-[(Z)-3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 1363825
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(E)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 18863293
methyl 4-chloro-2-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126198049
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 18863386
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 2713030) is methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)o1.
What is the InChIKey of methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is DDZYLPLAGBBLTL-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-15-7-9-17(10-8-15)25-22(26)16(14-24)13-18-11-12-21(29-18)19-5-3-4-6-20(19)23(27)28-2/h3-13H,1-2H3,(H,25,26)/b16-13+.
What are the key properties of methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 386.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 2713030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).