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114498-69-0 | 1-Naphthaleneacetic acid, 1-pyrenylmethyl ester
CAS No: 114498-69-0 Catalog No: AG000EJX MDL No:
Product Description
Catalog Number:
AG000EJX
Chemical Name:
1-Naphthaleneacetic acid, 1-pyrenylmethyl ester
CAS Number:
114498-69-0
Molecular Formula:
C29H20O2
Molecular Weight:
400.4679
IUPAC Name:
pyren-1-ylmethyl 2-naphthalen-1-ylacetate
InChI:
InChI=1S/C29H20O2/c30-27(17-23-9-3-6-19-5-1-2-10-25(19)23)31-18-24-14-13-22-12-11-20-7-4-8-21-15-16-26(24)29(22)28(20)21/h1-16H,17-18H2
InChI Key:
JFYPGFRWODUXNP-UHFFFAOYSA-N
SMILES:
O=C(Cc1cccc2c1cccc2)OCc1ccc2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
643
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.146g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.477g/mol
Monoisotopic Mass:
400.146g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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