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85508-32-3 | Acetic acid,2-(11H-dibenzo[b,e][1,4]dioxepin-11-ylidene)-, methyl ester
CAS No: 85508-32-3 Catalog No: AG004RP5 MDL No:
Product Description
Catalog Number:
AG004RP5
Chemical Name:
Acetic acid,2-(11H-dibenzo[b,e][1,4]dioxepin-11-ylidene)-, methyl ester
CAS Number:
85508-32-3
Molecular Formula:
C16H12O4
Molecular Weight:
268.2641
IUPAC Name:
methyl (2E)-2-benzo[b][1,4]benzodioxepin-6-ylideneacetate
InChI:
InChI=1S/C16H12O4/c1-18-16(17)10-15-11-6-2-3-7-12(11)19-13-8-4-5-9-14(13)20-15/h2-10H,1H3/b15-10+
InChI Key:
NAIDLBXXPCUDGF-XNTDXEJSSA-N
SMILES:
COC(=O)C=C1Oc2ccccc2Oc2c1cccc2
EC Number:
287-458-7
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
268.074g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
268.268g/mol
Monoisotopic Mass:
268.074g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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