3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide

C17H12ClN3O2 — CID 3691110

IUPAC3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nn1cnc2ccccc2c1=O
InChIInChI=1S/C17H12ClN3O2/c18-13-8-5-12(6-9-13)7-10-16(22)20-21-11-19-15-4-2-1-3-14(15)17(21)23/h1-11H,(H,20,22)
InChIKeyIADFMUDUCUFLJS-UHFFFAOYSA-N
MW325.76 g/mol
LogP2.83
Rot. Bonds3

About 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide

3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide (PubChem CID 3691110) has the molecular formula C17H12ClN3O2 and a molecular weight of 325.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide
PubChem CID3691110
Molecular FormulaC17H12ClN3O2
Molecular Weight325.76 g/mol
Exact Mass325.06
IUPAC Name3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc(Cl)cc1)Nn1cnc2ccccc2c1=O
InChIInChI=1S/C17H12ClN3O2/c18-13-8-5-12(6-9-13)7-10-16(22)20-21-11-19-15-4-2-1-3-14(15)17(21)23/h1-11H,(H,20,22)
InChIKeyIADFMUDUCUFLJS-UHFFFAOYSA-N
XLogP2.83
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide (CID 3691110) is 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide is O=C(C=Cc1ccc(Cl)cc1)Nn1cnc2ccccc2c1=O.
What is the InChIKey of 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
The InChIKey is IADFMUDUCUFLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O2/c18-13-8-5-12(6-9-13)7-10-16(22)20-21-11-19-15-4-2-1-3-14(15)17(21)23/h1-11H,(H,20,22).
What are the key properties of 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide?
3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide has a molecular weight of 325.76 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(4-oxoquinazolin-3-yl)prop-2-enamide is sourced from PubChem (CID 3691110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).