methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C26H24N2O6 — CID 31329927

IUPACmethyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2OC)o1
InChIInChI=1S/C26H24N2O6/c1-16-6-5-7-17(2)24(16)28-25(29)19(14-27)12-18-8-10-21(23(13-18)31-3)33-15-20-9-11-22(34-20)26(30)32-4/h5-13H,15H2,1-4H3,(H,28,29)/b19-12+
InChIKeyZJMABIRWWIHQNR-XDHOZWIPSA-N
MW460.49 g/mol
LogP4.82
Rot. Bonds8

About methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 31329927) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID31329927
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Namemethyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2OC)o1
InChIInChI=1S/C26H24N2O6/c1-16-6-5-7-17(2)24(16)28-25(29)19(14-27)12-18-8-10-21(23(13-18)31-3)33-15-20-9-11-22(34-20)26(30)32-4/h5-13H,15H2,1-4H3,(H,28,29)/b19-12+
InChIKeyZJMABIRWWIHQNR-XDHOZWIPSA-N
XLogP4.82
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.82
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'}

Analyze methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[[4-[2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3905730
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798
methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31330018
methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4000062
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]prop-2-enamide
CID 29154557
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3252518
5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204
2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 3589119
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
(E)-2-cyano-3-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 17279952
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2,6-dimethylphenyl)prop-2-enamide
CID 2372395
2-cyano-N-(2,6-dimethylphenyl)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enamide
CID 3134868

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 31329927) is methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(/C=C(\C#N)C(=O)Nc3c(C)cccc3C)cc2OC)o1.
What is the InChIKey of methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is ZJMABIRWWIHQNR-XDHOZWIPSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-16-6-5-7-17(2)24(16)28-25(29)19(14-27)12-18-8-10-21(23(13-18)31-3)33-15-20-9-11-22(34-20)26(30)32-4/h5-13H,15H2,1-4H3,(H,28,29)/b19-12+.
What are the key properties of methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 460.49 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 31329927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).