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823175-16-2 | Benzoic acid, 4-(1-hydroxy-4-phenyl-3-butynyl)-, methyl ester
CAS No: 823175-16-2 Catalog No: AG004ZKJ MDL No:
Product Description
Catalog Number:
AG004ZKJ
Chemical Name:
Benzoic acid, 4-(1-hydroxy-4-phenyl-3-butynyl)-, methyl ester
CAS Number:
823175-16-2
Molecular Formula:
C18H16O3
Molecular Weight:
280.3178
IUPAC Name:
methyl 4-(1-hydroxy-4-phenylbut-3-ynyl)benzoate
InChI:
InChI=1S/C18H16O3/c1-21-18(20)16-12-10-15(11-13-16)17(19)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,10-13,17,19H,9H2,1H3
InChI Key:
FYHAVLRZAWXCMW-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C(CC#Cc1ccccc1)O
Properties
Complexity:
389
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
280.11g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
280.323g/mol
Monoisotopic Mass:
280.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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