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131205-61-3 | Benzoic acid, 2-(6-butoxy-3-oxo-3H-xanthen-9-yl)-, butyl ester
CAS No: 131205-61-3 Catalog No: AG000VQ2 MDL No:
Product Description
Catalog Number:
AG000VQ2
Chemical Name:
Benzoic acid, 2-(6-butoxy-3-oxo-3H-xanthen-9-yl)-, butyl ester
CAS Number:
131205-61-3
Molecular Formula:
C28H28O5
Molecular Weight:
444.5189
IUPAC Name:
butyl 2-(3-butoxy-6-oxoxanthen-9-yl)benzoate
InChI:
InChI=1S/C28H28O5/c1-3-5-15-31-20-12-14-24-26(18-20)33-25-17-19(29)11-13-23(25)27(24)21-9-7-8-10-22(21)28(30)32-16-6-4-2/h7-14,17-18H,3-6,15-16H2,1-2H3
InChI Key:
XVAZWZYIMKSFCV-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc2c(c1)oc1c(c2c2ccccc2C(=O)OCCCC)ccc(=O)c1
Properties
Complexity:
807
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.194g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.527g/mol
Monoisotopic Mass:
444.194g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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