3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

C21H12ClN3O2 — CID 135399275

IUPAC3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2cccc(Cl)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H12ClN3O2/c22-15-5-3-4-13(10-15)19-9-8-16(27-19)11-14(12-23)20-24-18-7-2-1-6-17(18)21(26)25-20/h1-11H,(H,24,25,26)
InChIKeyPCPWCIWIFXFCFW-UHFFFAOYSA-N
MW373.80 g/mol
LogP4.90
Rot. Bonds3

About 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile

3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (PubChem CID 135399275) has the molecular formula C21H12ClN3O2 and a molecular weight of 373.80 g/mol. Its IUPAC name is 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
PubChem CID135399275
Molecular FormulaC21H12ClN3O2
Molecular Weight373.80 g/mol
Exact Mass373.06
IUPAC Name3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(-c2cccc(Cl)c2)o1)c1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H12ClN3O2/c22-15-5-3-4-13(10-15)19-9-8-16(27-19)11-14(12-23)20-24-18-7-2-1-6-17(18)21(26)25-20/h1-11H,(H,24,25,26)
InChIKeyPCPWCIWIFXFCFW-UHFFFAOYSA-N
XLogP4.90
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The IUPAC name of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile (CID 135399275) is 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is N#CC(=Cc1ccc(-c2cccc(Cl)c2)o1)c1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
The InChIKey is PCPWCIWIFXFCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClN3O2/c22-15-5-3-4-13(10-15)19-9-8-16(27-19)11-14(12-23)20-24-18-7-2-1-6-17(18)21(26)25-20/h1-11H,(H,24,25,26).
What are the key properties of 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile?
3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile has a molecular weight of 373.80 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chlorophenyl)furan-2-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile is sourced from PubChem (CID 135399275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).