Compound Summary for: CID 56771692     Try the new version summary page

Molecular Formula: C18H18N2O2   Molecular Weight: 294.34772   InChIKey: CFECJDLCQHQHTP-UHFFFAOYSA-N
Compound Information
CID 56771692
Create Date: 2012-03-08
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 294.34772 [g/mol]
Molecular FormulaC18H18N2O2
XLogP3-AA3.2
H-Bond Donor1
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass294.136828
MonoIsotopic Mass294.136828
Topological Polar Surface Area49.4
Heavy Atom Count22
Formal Charge0
Complexity427
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count2
Feature 3D Donor Count1
Feature 3D Hydrophobe Count1
Feature 3D Ring Count3
Effective Rotor Count3
Conformer Sampling RMSD0.6
CID Conformer Count10
Descriptors
IUPAC Name3-[(4-propan-2-ylphenyl)methyl]-1H-quinazoline-2,4-dione
InChIInChI=1S/C18H18N2O2/c1-12(2)14-9-7-13(8-10-14)11-20-17(21)15-5-3-4-6-16(15)19-18(20)22/h3-10,12H,11H2,1-2H3,(H,19,22)
InChIKeyCFECJDLCQHQHTP-UHFFFAOYSA-N
Canonical SMILESCC(C)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O
Isomeric SMILESCC(C)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3NC2=O
Old Version Substance Information