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

C24H19N3O6 — CID 46498564

IUPACethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C24H19N3O6/c1-3-32-24(29)17-7-5-16(6-8-17)22-11-9-19(33-22)13-18(14-25)23(28)26-20-10-4-15(2)12-21(20)27(30)31/h4-13H,3H2,1-2H3,(H,26,28)/b18-13+
InChIKeyBMCUBQOJMICDEF-QGOAFFKASA-N
MW445.43 g/mol
LogP4.89
Rot. Bonds7

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

ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 46498564) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID46498564
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Nameethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)cc1
InChIInChI=1S/C24H19N3O6/c1-3-32-24(29)17-7-5-16(6-8-17)22-11-9-19(33-22)13-18(14-25)23(28)26-20-10-4-15(2)12-21(20)27(30)31/h4-13H,3H2,1-2H3,(H,26,28)/b18-13+
InChIKeyBMCUBQOJMICDEF-QGOAFFKASA-N
XLogP4.89
TPSA135.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
ethyl 4-[5-[2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3134799
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-methyl-2-nitrophenyl)prop-2-enamide
CID 18863705
ethyl 4-[5-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)furan-2-yl]benzoate
CID 3736481
ethyl 2-[[2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 3729179
ethyl 4-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]benzoate
CID 1085475
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
(Z)-2-cyano-3-[5-(4-cyanophenyl)furan-2-yl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126024635
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 7344431
ethyl 4-[5-[(Z)-2-cyano-3-(3-ethoxypropylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6384605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 46498564) is ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(C)cc3[N+](=O)[O-])o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is BMCUBQOJMICDEF-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19N3O6/c1-3-32-24(29)17-7-5-16(6-8-17)22-11-9-19(33-22)13-18(14-25)23(28)26-20-10-4-15(2)12-21(20)27(30)31/h4-13H,3H2,1-2H3,(H,26,28)/b18-13+.
What are the key properties of ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 445.43 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-cyano-3-(4-methyl-2-nitroanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 46498564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).