3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one

C24H22Cl2N2O — CID 176687506

IUPAC3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCc1ccc(N2C(=O)c3ccccc3NC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N2O/c1-2-3-6-16-9-12-18(13-10-16)28-23(17-11-14-20(25)21(26)15-17)27-22-8-5-4-7-19(22)24(28)29/h4-5,7-15,23,27H,2-3,6H2,1H3
InChIKeyBBRPJLNTUJWCEZ-UHFFFAOYSA-N
MW425.36 g/mol
LogP7.11
Rot. Bonds5

About 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one

3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 176687506) has the molecular formula C24H22Cl2N2O and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
PubChem CID176687506
Molecular FormulaC24H22Cl2N2O
Molecular Weight425.36 g/mol
Exact Mass424.11
IUPAC Name3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCCc1ccc(N2C(=O)c3ccccc3NC2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C24H22Cl2N2O/c1-2-3-6-16-9-12-18(13-10-16)28-23(17-11-14-20(25)21(26)15-17)27-22-8-5-4-7-19(22)24(28)29/h4-5,7-15,23,27H,2-3,6H2,1H3
InChIKeyBBRPJLNTUJWCEZ-UHFFFAOYSA-N
XLogP7.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one (CID 176687506) is 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one is CCCCc1ccc(N2C(=O)c3ccccc3NC2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is BBRPJLNTUJWCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O/c1-2-3-6-16-9-12-18(13-10-16)28-23(17-11-14-20(25)21(26)15-17)27-22-8-5-4-7-19(22)24(28)29/h4-5,7-15,23,27H,2-3,6H2,1H3.
What are the key properties of 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one?
3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 425.36 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenyl)-2-(3,4-dichlorophenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 176687506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).