Compound Summary for: CID 6692

Molecular Formula: C19H15ClO4   Molecular Weight: 342.773   InChIKey: HENZOLWOIZODCT-UHFFFAOYSA-N
Compound Information
CID 6692
Create Date: 2005-03-28
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 342.773 [g/mol]
Molecular FormulaC19H15ClO4
XLogP33.3
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass342.065887
MonoIsotopic Mass342.065887
Topological Polar Surface Area63.6
Heavy Atom Count24
Formal Charge0
Complexity534
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count3
Feature 3D Donor Count1
Feature 3D Ring Count3
Effective Rotor Count4
Conformer Sampling RMSD0.8
CID Conformer Count24
Descriptors
IUPAC Name3-[1-(4-chlorophenyl)-3-oxobutyl]-2-hydroxychromen-4-one
InChIInChI=1S/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,23H,10H2,1H3
InChIKeyHENZOLWOIZODCT-UHFFFAOYSA-N
Canonical SMILESCC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(OC3=CC=CC=C3C2=O)O
Isomeric SMILESCC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(OC3=CC=CC=C3C2=O)O
Old Version Substance Information