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85526-70-1 | 1-Benzoxepin-7-carboxylicacid, 2,5-dihydro-6-hydroxy-3-methyl-8-(2-phenylethyl)-
CAS No: 85526-70-1 Catalog No: AG004USO MDL No:
Product Description
Catalog Number:
AG004USO
Chemical Name:
1-Benzoxepin-7-carboxylicacid, 2,5-dihydro-6-hydroxy-3-methyl-8-(2-phenylethyl)-
CAS Number:
85526-70-1
Molecular Formula:
C20H20O4
Molecular Weight:
324.3704
IUPAC Name:
6-hydroxy-3-methyl-8-(2-phenylethyl)-2,5-dihydro-1-benzoxepine-7-carboxylic acid
InChI:
InChI=1S/C20H20O4/c1-13-7-10-16-17(24-12-13)11-15(18(19(16)21)20(22)23)9-8-14-5-3-2-4-6-14/h2-7,11,21H,8-10,12H2,1H3,(H,22,23)
InChI Key:
MHZSOCMWYDLRRH-UHFFFAOYSA-N
SMILES:
CC1=CCc2c(OC1)cc(c(c2O)C(=O)O)CCc1ccccc1
Properties
Complexity:
466
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.136g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
324.376g/mol
Monoisotopic Mass:
324.136g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
66.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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