CID 45397579
PubChem CID
45397579
Structure
Molecular Formula
Status
Non-live
Molecular Weight
472.3 g/mol
Dates
- Create:2010-05-24
Chemical Structure Depiction
4-[2-[4-(4-bromophenoxy)anilino]-2-oxoethoxy]-3-methoxybenzoic acid
InChI=1S/C22H18BrNO6/c1-28-20-12-14(22(26)27)2-11-19(20)29-13-21(25)24-16-5-9-18(10-6-16)30-17-7-3-15(23)4-8-17/h2-12H,13H2,1H3,(H,24,25)(H,26,27)
LFIWPGSLFXNKHU-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C(=O)O)OCC(=O)NC2=CC=C(C=C2)OC3=CC=C(C=C3)Br
C22H18BrNO6
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
472.3 g/mol
Property Name
XLogP3-AA
Property Value
4.5
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
8
Property Name
Exact Mass
Property Value
471.03175 g/mol
Property Name
Monoisotopic Mass
Property Value
471.03175 g/mol
Property Name
Topological Polar Surface Area
Property Value
94.1 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
560
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
Old substance
CONTENTS