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

C17H12Cl2N2O4 — CID 27718233

IUPACmethyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)oc1C
InChIInChI=1S/C17H12Cl2N2O4/c1-9-13(17(23)24-2)7-12(25-9)5-10(8-20)16(22)21-15-4-3-11(18)6-14(15)19/h3-7H,1-2H3,(H,21,22)/b10-5+
InChIKeyRGYYLSAJZFGTGY-BJMVGYQFSA-N
MW379.20 g/mol
LogP4.23
Rot. Bonds4

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

methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 27718233) has the molecular formula C17H12Cl2N2O4 and a molecular weight of 379.20 g/mol. Its IUPAC name is methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID27718233
Molecular FormulaC17H12Cl2N2O4
Molecular Weight379.20 g/mol
Exact Mass378.02
IUPAC Namemethyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)oc1C
InChIInChI=1S/C17H12Cl2N2O4/c1-9-13(17(23)24-2)7-12(25-9)5-10(8-20)16(22)21-15-4-3-11(18)6-14(15)19/h3-7H,1-2H3,(H,21,22)/b10-5+
InChIKeyRGYYLSAJZFGTGY-BJMVGYQFSA-N
XLogP4.23
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-[[(E)-2-cyano-3-(4-methoxycarbonyl-5-methylfuran-2-yl)prop-2-enoyl]amino]benzoic acid
CID 24542248
methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
CID 75534235
methyl 4-chloro-2-[5-[(E)-2-cyano-3-(2-methoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126198049
methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4000062
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate
CID 60612317
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
(E)-2-cyano-N-(2,5-dichlorophenyl)-3-[5-(2,6-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 18863558
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoate
CID 108851472
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(6-ethoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126106524

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 27718233) is methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2Cl)oc1C.
What is the InChIKey of methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is RGYYLSAJZFGTGY-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H12Cl2N2O4/c1-9-13(17(23)24-2)7-12(25-9)5-10(8-20)16(22)21-15-4-3-11(18)6-14(15)19/h3-7H,1-2H3,(H,21,22)/b10-5+.
What are the key properties of methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 379.20 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 27718233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).