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

C21H15Cl3N2O2 — CID 22648169

IUPAC5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
SMILESCOc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H15Cl3N2O2/c1-28-12-9-14(13-5-2-3-6-16(13)22)15-11-25-21(27)26(19(15)10-12)20-17(23)7-4-8-18(20)24/h2-10H,11H2,1H3,(H,25,27)
InChIKeyITPHWFJOXJNDMV-UHFFFAOYSA-N
MW433.72 g/mol
LogP6.68
Rot. Bonds3

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

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one (PubChem CID 22648169) has the molecular formula C21H15Cl3N2O2 and a molecular weight of 433.72 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
PubChem CID22648169
Molecular FormulaC21H15Cl3N2O2
Molecular Weight433.72 g/mol
Exact Mass432.02
IUPAC Name5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one
SMILESCOc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2
InChIInChI=1S/C21H15Cl3N2O2/c1-28-12-9-14(13-5-2-3-6-16(13)22)15-11-25-21(27)26(19(15)10-12)20-17(23)7-4-8-18(20)24/h2-10H,11H2,1H3,(H,25,27)
InChIKeyITPHWFJOXJNDMV-UHFFFAOYSA-N
XLogP6.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.72
LogP ≤ 56.68
H-Bond Donors ≤ 51
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-methoxy-3,4-dihydroquinazolin-2-one?
The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one (CID 22648169) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one is COc1cc(-c2ccccc2Cl)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2.
What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
The InChIKey is ITPHWFJOXJNDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl3N2O2/c1-28-12-9-14(13-5-2-3-6-16(13)22)15-11-25-21(27)26(19(15)10-12)20-17(23)7-4-8-18(20)24/h2-10H,11H2,1H3,(H,25,27).
What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one?
5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-methoxy-3,4-dihydroquinazolin-2-one has a molecular weight of 433.72 g/mol, XLogP of 6.68, 3 rotatable bonds, 1 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-methoxy-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 22648169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).