2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate

C18H15Cl2NO3 — CID 3730730

IUPAC2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESCC(C)COC(=O)C(C#N)=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C18H15Cl2NO3/c1-11(2)10-23-18(22)12(9-21)8-13-6-7-16(24-13)14-4-3-5-15(19)17(14)20/h3-8,11H,10H2,1-2H3
InChIKeyMYDYFAXWJCIQSK-UHFFFAOYSA-N
MW364.23 g/mol
LogP5.36
Rot. Bonds5

About 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate

2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 3730730) has the molecular formula C18H15Cl2NO3 and a molecular weight of 364.23 g/mol. Its IUPAC name is 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
PubChem CID3730730
Molecular FormulaC18H15Cl2NO3
Molecular Weight364.23 g/mol
Exact Mass363.04
IUPAC Name2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESCC(C)COC(=O)C(C#N)=Cc1ccc(-c2cccc(Cl)c2Cl)o1
InChIInChI=1S/C18H15Cl2NO3/c1-11(2)10-23-18(22)12(9-21)8-13-6-7-16(24-13)14-4-3-5-15(19)17(14)20/h3-8,11H,10H2,1-2H3
InChIKeyMYDYFAXWJCIQSK-UHFFFAOYSA-N
XLogP5.36
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.23
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-prop-2-enylprop-2-enamide
CID 2713727
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(4-ethylphenyl)prop-2-enamide
CID 6305159
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9340951
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(3Z)-2-amino-4-[5-(2-chlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 6199343
2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
CID 50884663
(E)-2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863481
2-methylpropyl (E)-2-cyano-3-(2-hydroxyphenyl)prop-2-enoate
CID 139578103
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 6535761
(Z)-3-[5-(2,3-dichlorophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 726351
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate (CID 3730730) is 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate is CC(C)COC(=O)C(C#N)=Cc1ccc(-c2cccc(Cl)c2Cl)o1.
What is the InChIKey of 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is MYDYFAXWJCIQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO3/c1-11(2)10-23-18(22)12(9-21)8-13-6-7-16(24-13)14-4-3-5-15(19)17(14)20/h3-8,11H,10H2,1-2H3.
What are the key properties of 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate?
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 364.23 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 3730730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).