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

C23H20Cl2N2O2 — CID 3122130

IUPAC3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-2-13-29-17-10-7-15(8-11-17)22-26-21-6-4-3-5-18(21)23(28)27(22)16-9-12-19(24)20(25)14-16/h3-12,14,22,26H,2,13H2,1H3
InChIKeyXXGMWZFMNJVVJU-UHFFFAOYSA-N
MW427.33 g/mol
LogP6.55
Rot. Bonds5

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

3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one (PubChem CID 3122130) has the molecular formula C23H20Cl2N2O2 and a molecular weight of 427.33 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
PubChem CID3122130
Molecular FormulaC23H20Cl2N2O2
Molecular Weight427.33 g/mol
Exact Mass426.09
IUPAC Name3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
SMILESCCCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C23H20Cl2N2O2/c1-2-13-29-17-10-7-15(8-11-17)22-26-21-6-4-3-5-18(21)23(28)27(22)16-9-12-19(24)20(25)14-16/h3-12,14,22,26H,2,13H2,1H3
InChIKeyXXGMWZFMNJVVJU-UHFFFAOYSA-N
XLogP6.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.33
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one (CID 3122130) is 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one is CCCOc1ccc(C2Nc3ccccc3C(=O)N2c2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
The InChIKey is XXGMWZFMNJVVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O2/c1-2-13-29-17-10-7-15(8-11-17)22-26-21-6-4-3-5-18(21)23(28)27(22)16-9-12-19(24)20(25)14-16/h3-12,14,22,26H,2,13H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one?
3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one has a molecular weight of 427.33 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 3122130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).