5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one

C26H22Cl3N3O — CID 10141676

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C=C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h1-7,12-14,30H,8-11,15H2,(H,31,33)
InChIKeyURFQWWAOZJRVMZ-UHFFFAOYSA-N
MW498.84 g/mol
LogP7.44
Rot. Bonds3

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one (PubChem CID 10141676) has the molecular formula C26H22Cl3N3O and a molecular weight of 498.84 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one
PubChem CID10141676
Molecular FormulaC26H22Cl3N3O
Molecular Weight498.84 g/mol
Exact Mass497.08
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one
SMILESO=C1NCc2c(-c3ccccc3Cl)cc(C=C3CCNCC3)cc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C26H22Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h1-7,12-14,30H,8-11,15H2,(H,31,33)
InChIKeyURFQWWAOZJRVMZ-UHFFFAOYSA-N
XLogP7.44
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.84
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one (CID 10141676) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one is O=C1NCc2c(-c3ccccc3Cl)cc(C=C3CCNCC3)cc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is URFQWWAOZJRVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl3N3O/c27-21-5-2-1-4-18(21)19-13-17(12-16-8-10-30-11-9-16)14-24-20(19)15-31-26(33)32(24)25-22(28)6-3-7-23(25)29/h1-7,12-14,30H,8-11,15H2,(H,31,33).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 498.84 g/mol, XLogP of 7.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-(piperidin-4-ylidenemethyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 10141676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).