methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate

C17H13ClN2O4 — CID 60612317

IUPACmethyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)o1
InChIInChI=1S/C17H13ClN2O4/c1-10-13(18)4-3-5-14(10)20-16(21)11(9-19)8-12-6-7-15(24-12)17(22)23-2/h3-8H,1-2H3,(H,20,21)/b11-8-
InChIKeyWMNNCDZKUJCQMK-FLIBITNWSA-N
MW344.75 g/mol
LogP3.57
Rot. Bonds4

About methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate

methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate (PubChem CID 60612317) has the molecular formula C17H13ClN2O4 and a molecular weight of 344.75 g/mol. Its IUPAC name is methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate
PubChem CID60612317
Molecular FormulaC17H13ClN2O4
Molecular Weight344.75 g/mol
Exact Mass344.06
IUPAC Namemethyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)o1
InChIInChI=1S/C17H13ClN2O4/c1-10-13(18)4-3-5-14(10)20-16(21)11(9-19)8-12-6-7-15(24-12)17(22)23-2/h3-8H,1-2H3,(H,20,21)/b11-8-
InChIKeyWMNNCDZKUJCQMK-FLIBITNWSA-N
XLogP3.57
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.75
LogP ≤ 53.57
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-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
methyl 4-[[[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108823834
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 7515839
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(3-methoxyphenyl)prop-2-enamide
CID 7801439
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,6-difluorophenyl)prop-2-enamide
CID 7967346
2-cyano-N-(2,6-dichlorophenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4015420
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(Z)-N-(3-chloro-2-methylphenyl)-3-[(4-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108823571
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 2713741
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(propan-2-ylamino)prop-2-enamide
CID 108823544
2-cyano-N-(2-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4107156
(E)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 7801437

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate (CID 60612317) is methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2C)o1.
What is the InChIKey of methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate?
The InChIKey is WMNNCDZKUJCQMK-FLIBITNWSA-N. The full InChI is InChI=1S/C17H13ClN2O4/c1-10-13(18)4-3-5-14(10)20-16(21)11(9-19)8-12-6-7-15(24-12)17(22)23-2/h3-8H,1-2H3,(H,20,21)/b11-8-.
What are the key properties of methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate?
methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate has a molecular weight of 344.75 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-carboxylate is sourced from PubChem (CID 60612317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).