2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one

C32H29BrN2O — CID 162667270

IUPAC2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc3ccccc3c1)C2
InChIInChI=1S/C32H29BrN2O/c1-32(2)19-29-28(30(36)20-32)21-34(27-17-14-22-8-6-7-9-24(22)18-27)31(23-12-15-25(33)16-13-23)35(29)26-10-4-3-5-11-26/h3-18,31H,19-21H2,1-2H3
InChIKeyDMBZECBYJKOKFF-UHFFFAOYSA-N
MW537.50 g/mol
LogP8.27
Rot. Bonds3

About 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one

2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162667270) has the molecular formula C32H29BrN2O and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162667270
Molecular FormulaC32H29BrN2O
Molecular Weight537.50 g/mol
Exact Mass536.15
IUPAC Name2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc3ccccc3c1)C2
InChIInChI=1S/C32H29BrN2O/c1-32(2)19-29-28(30(36)20-32)21-34(27-17-14-22-8-6-7-9-24(22)18-27)31(23-12-15-25(33)16-13-23)35(29)26-10-4-3-5-11-26/h3-18,31H,19-21H2,1-2H3
InChIKeyDMBZECBYJKOKFF-UHFFFAOYSA-N
XLogP8.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162667270) is 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(Br)cc1)N(c1ccc3ccccc3c1)C2.
What is the InChIKey of 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is DMBZECBYJKOKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN2O/c1-32(2)19-29-28(30(36)20-32)21-34(27-17-14-22-8-6-7-9-24(22)18-27)31(23-12-15-25(33)16-13-23)35(29)26-10-4-3-5-11-26/h3-18,31H,19-21H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one?
2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 537.50 g/mol, XLogP of 8.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7,7-dimethyl-3-naphthalen-2-yl-1-phenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162667270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).