3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

C15H12ClNO4 — CID 106687432

IUPAC3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2ccc(Cl)o2)cc1OC
InChIInChI=1S/C15H12ClNO4/c1-19-11-4-3-9(7-13(11)20-2)10(8-17)15(18)12-5-6-14(16)21-12/h3-7,10H,1-2H3
InChIKeyWKLOPQQEFBBSMI-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.44
Rot. Bonds5

About 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile

3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile (PubChem CID 106687432) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
PubChem CID106687432
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
SMILESCOc1ccc(C(C#N)C(=O)c2ccc(Cl)o2)cc1OC
InChIInChI=1S/C15H12ClNO4/c1-19-11-4-3-9(7-13(11)20-2)10(8-17)15(18)12-5-6-14(16)21-12/h3-7,10H,1-2H3
InChIKeyWKLOPQQEFBBSMI-UHFFFAOYSA-N
XLogP3.44
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromophenyl)-3-(5-chlorofuran-2-yl)-3-oxopropanenitrile
CID 106687422
2-(3,4-dimethoxyphenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 57409743
2-(3,4-dimethoxyphenyl)-3-(3-methoxyphenyl)-3-oxopropanenitrile
CID 174712618
3-(5-chlorofuran-2-yl)-2-(2,6-dichlorophenyl)-3-oxopropanenitrile
CID 106687417
2-(5-chloro-2-methoxyphenyl)-3-(5-ethylfuran-2-yl)-3-oxopropanenitrile
CID 79095982
3-cyclopentyl-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile
CID 43334430
2-(3,4-dimethoxyphenyl)-3-oxooctanenitrile
CID 43157026
2-(3-chloro-4-methoxyphenyl)-5-methoxy-3-oxopentanenitrile
CID 112511045
2-(3-bromo-4-methoxyphenyl)-3-oxobutanenitrile
CID 44519211
2-(3,4-dimethoxyphenyl)-3-(oxan-2-yl)-3-oxopropanenitrile
CID 62214068
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile (CID 106687432) is 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile is COc1ccc(C(C#N)C(=O)c2ccc(Cl)o2)cc1OC.
What is the InChIKey of 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
The InChIKey is WKLOPQQEFBBSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-19-11-4-3-9(7-13(11)20-2)10(8-17)15(18)12-5-6-14(16)21-12/h3-7,10H,1-2H3.
What are the key properties of 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile?
3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile has a molecular weight of 305.72 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorofuran-2-yl)-2-(3,4-dimethoxyphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 106687432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).