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74192-55-5 | 1,6-diethoxybenzo[pqr]tetraphen-3-yl acetate
CAS No: 74192-55-5 Catalog No: AG005DE2 MDL No:
Product Description
Catalog Number:
AG005DE2
Chemical Name:
1,6-diethoxybenzo[pqr]tetraphen-3-yl acetate
CAS Number:
74192-55-5
Molecular Formula:
C26H22O4
Molecular Weight:
398.4505
IUPAC Name:
(1,6-diethoxybenzo[a]pyren-3-yl) acetate
InChI:
InChI=1S/C26H22O4/c1-4-28-22-14-23(30-15(3)27)20-12-13-21-24-17(10-11-19(22)25(20)24)16-8-6-7-9-18(16)26(21)29-5-2/h6-14H,4-5H2,1-3H3
InChI Key:
QTAJOVLVINQNEM-UHFFFAOYSA-N
SMILES:
CCOc1cc(OC(=O)C)c2c3c1ccc1c3c(cc2)c(c2c1cccc2)OCC
Properties
Complexity:
620
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
398.152g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
398.458g/mol
Monoisotopic Mass:
398.152g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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