2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one

C28H27ClN2O — CID 20967018

IUPAC2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(/C=C/c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C28H27ClN2O/c1-18-14-19(2)16-23(15-18)31-26(30-25-17-22(29)11-12-24(25)27(31)32)13-8-20-6-9-21(10-7-20)28(3,4)5/h6-17H,1-5H3/b13-8+
InChIKeyVIVKPFPNYVOKEX-MDWZMJQESA-N
MW442.99 g/mol
LogP7.12
Rot. Bonds3

About 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one

2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one (PubChem CID 20967018) has the molecular formula C28H27ClN2O and a molecular weight of 442.99 g/mol. Its IUPAC name is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one
PubChem CID20967018
Molecular FormulaC28H27ClN2O
Molecular Weight442.99 g/mol
Exact Mass442.18
IUPAC Name2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one
SMILESCc1cc(C)cc(-n2c(/C=C/c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C28H27ClN2O/c1-18-14-19(2)16-23(15-18)31-26(30-25-17-22(29)11-12-24(25)27(31)32)13-8-20-6-9-21(10-7-20)28(3,4)5/h6-17H,1-5H3/b13-8+
InChIKeyVIVKPFPNYVOKEX-MDWZMJQESA-N
XLogP7.12
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.99
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one (CID 20967018) is 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one is Cc1cc(C)cc(-n2c(/C=C/c3ccc(C(C)(C)C)cc3)nc3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one?
The InChIKey is VIVKPFPNYVOKEX-MDWZMJQESA-N. The full InChI is InChI=1S/C28H27ClN2O/c1-18-14-19(2)16-23(15-18)31-26(30-25-17-22(29)11-12-24(25)27(31)32)13-8-20-6-9-21(10-7-20)28(3,4)5/h6-17H,1-5H3/b13-8+.
What are the key properties of 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one?
2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one has a molecular weight of 442.99 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-tert-butylphenyl)ethenyl]-7-chloro-3-(3,5-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 20967018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).