Compound Summary for: CID 3033539

Molecular Formula: C19H14O5   Molecular Weight: 322.31146   InChIKey: NLQPTDHMZUGQCX-BMRADRMJSA-N
Compound Information
CID 3033539
Create Date: 2005-03-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 322.31146 [g/mol]
Molecular FormulaC19H14O5
XLogP3-AA3.3
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass322.084124
MonoIsotopic Mass322.084124
Topological Polar Surface Area72.8
Heavy Atom Count24
Formal Charge0
Complexity575
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count1
Feature 3D Ring Count3
Effective Rotor Count4.2
Conformer Sampling RMSD0.8
CID Conformer Count4
Descriptors
IUPAC Namemethyl (2E)-2-(5-hydroxy-3-oxo-4-phenylfuran-2-ylidene)-2-phenylacetate
InChIInChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,22H,1H3/b17-15+
InChIKeyNLQPTDHMZUGQCX-BMRADRMJSA-N
Canonical SMILESCOC(=O)C(=C1C(=O)C(=C(O1)O)C2=CC=CC=C2)C3=CC=CC=C3
Isomeric SMILESCOC(=O)/C(=C/1\C(=O)C(=C(O1)O)C2=CC=CC=C2)/C3=CC=CC=C3
Old Version Substance Information