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835652-92-1 | Benzoic acid, 4-(4-phenyl-1-butynyl)-, methyl ester
CAS No: 835652-92-1 Catalog No: AG004UG4 MDL No:
Product Description
Catalog Number:
AG004UG4
Chemical Name:
Benzoic acid, 4-(4-phenyl-1-butynyl)-, methyl ester
CAS Number:
835652-92-1
Molecular Formula:
C18H16O2
Molecular Weight:
264.3184
IUPAC Name:
methyl 4-(4-phenylbut-1-ynyl)benzoate
InChI:
InChI=1S/C18H16O2/c1-20-18(19)17-13-11-16(12-14-17)10-6-5-9-15-7-3-2-4-8-15/h2-4,7-8,11-14H,5,9H2,1H3
InChI Key:
UIJYIHASSRLYGR-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)C#CCCc1ccccc1
Properties
Complexity:
359
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.115g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.324g/mol
Monoisotopic Mass:
264.115g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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