5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

C25H22N2O7 — CID 3882394

IUPAC5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)cc1
InChIInChI=1S/C25H22N2O7/c1-3-32-19-7-5-18(6-8-19)27-24(28)17(14-26)12-16-4-10-21(23(13-16)31-2)33-15-20-9-11-22(34-20)25(29)30/h4-13H,3,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCWEGVQPNNUWXOL-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.51
Rot. Bonds10

About 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid

5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3882394) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID3882394
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)cc1
InChIInChI=1S/C25H22N2O7/c1-3-32-19-7-5-18(6-8-19)27-24(28)17(14-26)12-16-4-10-21(23(13-16)31-2)33-15-20-9-11-22(34-20)25(29)30/h4-13H,3,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyCWEGVQPNNUWXOL-UHFFFAOYSA-N
XLogP4.51
TPSA131.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
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 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3252518
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enamide
CID 26475961
methyl 5-[[4-[2-cyano-3-(3,5-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3905730
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644
(2R)-2-[4-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]propanoic acid
CID 126016002
methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31330018
(E)-2-cyano-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2360155
(Z)-2-cyano-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 92898706
4-[[2-bromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 21234576
2-[4-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1118783

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 3882394) is 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is CCOc1ccc(NC(=O)C(C#N)=Cc2ccc(OCc3ccc(C(=O)O)o3)c(OC)c2)cc1.
What is the InChIKey of 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is CWEGVQPNNUWXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-3-32-19-7-5-18(6-8-19)27-24(28)17(14-26)12-16-4-10-21(23(13-16)31-2)33-15-20-9-11-22(34-20)25(29)30/h4-13H,3,15H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 462.46 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3882394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).