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

C24H18Cl2N2O6 — CID 4000062

IUPACmethyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2OC)o1
InChIInChI=1S/C24H18Cl2N2O6/c1-31-22-10-14(3-7-20(22)33-13-17-5-8-21(34-17)24(30)32-2)9-15(12-27)23(29)28-19-6-4-16(25)11-18(19)26/h3-11H,13H2,1-2H3,(H,28,29)
InChIKeyQAFFCRXYLAHSQU-UHFFFAOYSA-N
MW501.32 g/mol
LogP5.51
Rot. Bonds8

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

methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 4000062) has the molecular formula C24H18Cl2N2O6 and a molecular weight of 501.32 g/mol. Its IUPAC name is methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID4000062
Molecular FormulaC24H18Cl2N2O6
Molecular Weight501.32 g/mol
Exact Mass500.05
IUPAC Namemethyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2OC)o1
InChIInChI=1S/C24H18Cl2N2O6/c1-31-22-10-14(3-7-20(22)33-13-17-5-8-21(34-17)24(30)32-2)9-15(12-27)23(29)28-19-6-4-16(25)11-18(19)26/h3-11H,13H2,1-2H3,(H,28,29)
InChIKeyQAFFCRXYLAHSQU-UHFFFAOYSA-N
XLogP5.51
TPSA110.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.32
LogP ≤ 55.51
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-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate with MolForge

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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-[(E)-2-cyano-3-(2-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 31330018
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-[3-(4-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3946798
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
5-[[4-[2-cyano-3-(2-ethylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3252518
5-[[4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3882394
(E)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7763551
[4-[(Z)-3-(2-chloro-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 75409148
(Z)-3-[3-[(4-bromophenyl)methoxy]-4-methoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 75409125
(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 124534516
methyl 3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enoate
CID 3484231

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 4000062) is methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(C=C(C#N)C(=O)Nc3ccc(Cl)cc3Cl)cc2OC)o1.
What is the InChIKey of methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is QAFFCRXYLAHSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O6/c1-31-22-10-14(3-7-20(22)33-13-17-5-8-21(34-17)24(30)32-2)9-15(12-27)23(29)28-19-6-4-16(25)11-18(19)26/h3-11H,13H2,1-2H3,(H,28,29).
What are the key properties of methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 501.32 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 4000062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).