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18093-50-0 | 1,4-Naphthalenedione, 2-[3-[4-(acetyloxy)phenyl]propyl]-3-hydroxy-
CAS No: 18093-50-0 Catalog No: AG0022HQ MDL No:
Product Description
Catalog Number:
AG0022HQ
Chemical Name:
1,4-Naphthalenedione, 2-[3-[4-(acetyloxy)phenyl]propyl]-3-hydroxy-
CAS Number:
18093-50-0
Molecular Formula:
C21H18O5
Molecular Weight:
350.3646
IUPAC Name:
[4-[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)propyl]phenyl] acetate
InChI:
InChI=1S/C21H18O5/c1-13(22)26-15-11-9-14(10-12-15)5-4-8-18-19(23)16-6-2-3-7-17(16)20(24)21(18)25/h2-3,6-7,9-12,23H,4-5,8H2,1H3
InChI Key:
XOTAVFQAFUHENE-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccc(cc1)CCCC1=C(O)C(=O)c2c(C1=O)cccc2
NSC Number:
113458
Properties
Complexity:
598
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
350.115g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
350.37g/mol
Monoisotopic Mass:
350.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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