Compound Summary for: CID 41736

Molecular Formula: C31H23BrO3   Molecular Weight: 523.41652   InChIKey: LNDUTAIPEYOCDF-UHFFFAOYSA-N
Compound Information
CID 41736
Create Date: 2005-03-28
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 523.41652 [g/mol]
Molecular FormulaC31H23BrO3
XLogP3-AA7.8
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass522.083057
MonoIsotopic Mass522.083057
Topological Polar Surface Area46.5
Heavy Atom Count35
Formal Charge0
Complexity791
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
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 Count6
Effective Rotor Count3.8
Conformer Sampling RMSD0.8
CID Conformer Count44
Descriptors
IUPAC Name3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxychromen-4-one
InChIInChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2
InChIKeyLNDUTAIPEYOCDF-UHFFFAOYSA-N
Canonical SMILESC1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
Isomeric SMILESC1C(CC2=CC=CC=C2C1C3=C(OC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br
Old Version Substance Information