2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide

C31H25Cl2N3O2 — CID 3188315

IUPAC2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
SMILESCCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H25Cl2N3O2/c1-2-6-29-35-28-16-15-24(34-30(37)25-9-3-4-10-27(25)33)18-26(28)31(38)36(29)19-20-11-13-21(14-12-20)22-7-5-8-23(32)17-22/h3-5,7-18H,2,6,19H2,1H3,(H,34,37)
InChIKeyFFCSFKNIGKSNHT-UHFFFAOYSA-N
MW542.47 g/mol
LogP7.62
Rot. Bonds7

About 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide

2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide (PubChem CID 3188315) has the molecular formula C31H25Cl2N3O2 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
PubChem CID3188315
Molecular FormulaC31H25Cl2N3O2
Molecular Weight542.47 g/mol
Exact Mass541.13
IUPAC Name2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide
SMILESCCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C31H25Cl2N3O2/c1-2-6-29-35-28-16-15-24(34-30(37)25-9-3-4-10-27(25)33)18-26(28)31(38)36(29)19-20-11-13-21(14-12-20)22-7-5-8-23(32)17-22/h3-5,7-18H,2,6,19H2,1H3,(H,34,37)
InChIKeyFFCSFKNIGKSNHT-UHFFFAOYSA-N
XLogP7.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide (CID 3188315) is 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide is CCCc1nc2ccc(NC(=O)c3ccccc3Cl)cc2c(=O)n1Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide?
The InChIKey is FFCSFKNIGKSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2N3O2/c1-2-6-29-35-28-16-15-24(34-30(37)25-9-3-4-10-27(25)33)18-26(28)31(38)36(29)19-20-11-13-21(14-12-20)22-7-5-8-23(32)17-22/h3-5,7-18H,2,6,19H2,1H3,(H,34,37).
What are the key properties of 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide?
2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide has a molecular weight of 542.47 g/mol, XLogP of 7.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[4-(3-chlorophenyl)phenyl]methyl]-4-oxo-2-propylquinazolin-6-yl]benzamide is sourced from PubChem (CID 3188315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).