Compound Summary for: CID 14718004

Molecular Formula: C32H28N2O4   Molecular Weight: 504.57572   InChIKey: OBXFVVFZDLHXJK-UHFFFAOYSA-N
Compound Information
CID 14718004
Create Date: 2007-02-09
Deprecated compound

No substance information
Properties and Descriptors
Properties
Molecular Weight 504.57572 [g/mol]
Molecular FormulaC32H28N2O4
XLogP3-AA5.9
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count11
Exact Mass504.204907
MonoIsotopic Mass504.204907
Topological Polar Surface Area92.3
Heavy Atom Count38
Formal Charge0
Complexity733
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 Count4
Feature 3D Donor Count2
Feature 3D Anion Count2
Feature 3D Ring Count4
Effective Rotor Count13
Conformer Sampling RMSD1.4
CID Conformer Count149
Descriptors
IUPAC Name3,6-dioxo-N,N'-bis(2-phenylphenyl)octanediamide
InChIInChI=1S/C32H28N2O4/c35-25(21-31(37)33-29-17-9-7-15-27(29)23-11-3-1-4-12-23)19-20-26(36)22-32(38)34-30-18-10-8-16-28(30)24-13-5-2-6-14-24/h1-18H,19-22H2,(H,33,37)(H,34,38)
InChIKeyOBXFVVFZDLHXJK-UHFFFAOYSA-N
Canonical SMILESC1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CC(=O)CCC(=O)CC(=O)NC3=CC=CC=C3C4=CC=CC=C4
Isomeric SMILESC1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CC(=O)CCC(=O)CC(=O)NC3=CC=CC=C3C4=CC=CC=C4