3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide

C17H12ClN3O — CID 139392529

IUPAC3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(-c2cccc3cnc(Cl)nc23)c1
InChIInChI=1S/C17H12ClN3O/c18-17-20-10-13-5-2-6-14(16(13)21-17)12-4-1-3-11(9-12)7-8-15(19)22/h1-10H,(H2,19,22)
InChIKeyQSJBFBNMTAVQJD-UHFFFAOYSA-N
MW309.76 g/mol
LogP3.45
Rot. Bonds3

About 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide

3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide (PubChem CID 139392529) has the molecular formula C17H12ClN3O and a molecular weight of 309.76 g/mol. Its IUPAC name is 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide
PubChem CID139392529
Molecular FormulaC17H12ClN3O
Molecular Weight309.76 g/mol
Exact Mass309.07
IUPAC Name3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide
SMILESNC(=O)C=Cc1cccc(-c2cccc3cnc(Cl)nc23)c1
InChIInChI=1S/C17H12ClN3O/c18-17-20-10-13-5-2-6-14(16(13)21-17)12-4-1-3-11(9-12)7-8-15(19)22/h1-10H,(H2,19,22)
InChIKeyQSJBFBNMTAVQJD-UHFFFAOYSA-N
XLogP3.45
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide?
The IUPAC name of 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide (CID 139392529) is 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide.
What is the SMILES notation for 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide?
The canonical SMILES for 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide is NC(=O)C=Cc1cccc(-c2cccc3cnc(Cl)nc23)c1.
What is the InChIKey of 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide?
The InChIKey is QSJBFBNMTAVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3O/c18-17-20-10-13-5-2-6-14(16(13)21-17)12-4-1-3-11(9-12)7-8-15(19)22/h1-10H,(H2,19,22).
What are the key properties of 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide?
3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide has a molecular weight of 309.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroquinazolin-8-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 139392529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).