7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

C32H36N2O2 — CID 162676723

IUPAC7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(OC(C)(C)C)cc1)N(c1ccccc1)C2
InChIInChI=1S/C32H36N2O2/c1-31(2,3)36-26-18-16-23(17-19-26)30-33(24-12-8-6-9-13-24)22-27-28(20-32(4,5)21-29(27)35)34(30)25-14-10-7-11-15-25/h6-19,30H,20-22H2,1-5H3
InChIKeyUCFZEAISCCMXPU-UHFFFAOYSA-N
MW480.65 g/mol
LogP7.53
Rot. Bonds4

About 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one

7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (PubChem CID 162676723) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.

Molecular Properties

Compound Name7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
PubChem CID162676723
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(OC(C)(C)C)cc1)N(c1ccccc1)C2
InChIInChI=1S/C32H36N2O2/c1-31(2,3)36-26-18-16-23(17-19-26)30-33(24-12-8-6-9-13-24)22-27-28(20-32(4,5)21-29(27)35)34(30)25-14-10-7-11-15-25/h6-19,30H,20-22H2,1-5H3
InChIKeyUCFZEAISCCMXPU-UHFFFAOYSA-N
XLogP7.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The IUPAC name of 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one (CID 162676723) is 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one.
What is the SMILES notation for 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The canonical SMILES for 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(c1ccc(OC(C)(C)C)cc1)N(c1ccccc1)C2.
What is the InChIKey of 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
The InChIKey is UCFZEAISCCMXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O2/c1-31(2,3)36-26-18-16-23(17-19-26)30-33(24-12-8-6-9-13-24)22-27-28(20-32(4,5)21-29(27)35)34(30)25-14-10-7-11-15-25/h6-19,30H,20-22H2,1-5H3.
What are the key properties of 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one?
7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one has a molecular weight of 480.65 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1,3-diphenyl-2,4,6,8-tetrahydroquinazolin-5-one is sourced from PubChem (CID 162676723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).