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

C25H22N2O6 — CID 3252518

IUPAC5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1
InChIInChI=1S/C25H22N2O6/c1-3-17-6-4-5-7-20(17)27-24(28)18(14-26)12-16-8-10-21(23(13-16)31-2)32-15-19-9-11-22(33-19)25(29)30/h4-13H,3,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYFDBYWCBTIFTQC-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.67
Rot. Bonds9

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

5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3252518) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
PubChem CID3252518
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC Name5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
SMILESCCc1ccccc1NC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1
InChIInChI=1S/C25H22N2O6/c1-3-17-6-4-5-7-20(17)27-24(28)18(14-26)12-16-8-10-21(23(13-16)31-2)32-15-19-9-11-22(33-19)25(29)30/h4-13H,3,15H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyYFDBYWCBTIFTQC-UHFFFAOYSA-N
XLogP4.67
TPSA121.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644
methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31330018
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204
methyl 5-[[4-[(E)-2-cyano-3-(2,6-dimethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31329927
methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4000062
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
(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-(2-hydroxyphenyl)prop-2-enamide
CID 2130612
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1494362
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 2716628

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid (CID 3252518) is 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is CCc1ccccc1NC(=O)C(C#N)=Cc1ccc(OCc2ccc(C(=O)O)o2)c(OC)c1.
What is the InChIKey of 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is YFDBYWCBTIFTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-3-17-6-4-5-7-20(17)27-24(28)18(14-26)12-16-8-10-21(23(13-16)31-2)32-15-19-9-11-22(33-19)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-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid?
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3252518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).