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

C26H24N2O7 — CID 31330018

IUPACmethyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1
InChIInChI=1S/C26H24N2O7/c1-4-33-21-8-6-5-7-20(21)28-25(29)18(15-27)13-17-9-11-22(24(14-17)31-2)34-16-19-10-12-23(35-19)26(30)32-3/h5-14H,4,16H2,1-3H3,(H,28,29)/b18-13+
InChIKeyCVLXNCHMXHHETO-QGOAFFKASA-N
MW476.49 g/mol
LogP4.60
Rot. Bonds10

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

methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 31330018) has the molecular formula C26H24N2O7 and a molecular weight of 476.49 g/mol. Its IUPAC name is methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID31330018
Molecular FormulaC26H24N2O7
Molecular Weight476.49 g/mol
Exact Mass476.16
IUPAC Namemethyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1
InChIInChI=1S/C26H24N2O7/c1-4-33-21-8-6-5-7-20(21)28-25(29)18(15-27)13-17-9-11-22(24(14-17)31-2)34-16-19-10-12-23(35-19)26(30)32-3/h5-14H,4,16H2,1-3H3,(H,28,29)/b18-13+
InChIKeyCVLXNCHMXHHETO-QGOAFFKASA-N
XLogP4.60
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3252518
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
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 5020644
methyl 5-[[4-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798
5-[[4-[(Z)-2-cyano-3-(3-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 124550204
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
(Z)-2-cyano-N-(2-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 19172833

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 31330018) is methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is CCOc1ccccc1NC(=O)/C(C#N)=C/c1ccc(OCc2ccc(C(=O)OC)o2)c(OC)c1.
What is the InChIKey of methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is CVLXNCHMXHHETO-QGOAFFKASA-N. The full InChI is InChI=1S/C26H24N2O7/c1-4-33-21-8-6-5-7-20(21)28-25(29)18(15-27)13-17-9-11-22(24(14-17)31-2)34-16-19-10-12-23(35-19)26(30)32-3/h5-14H,4,16H2,1-3H3,(H,28,29)/b18-13+.
What are the key properties of methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 476.49 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 31330018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).