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166319-10-4 | 2-Butynoic acid, 4-oxo-4-[2-(phenylmethyl)phenyl]-, methyl ester
CAS No: 166319-10-4 Catalog No: AG001WMZ MDL No:
Product Description
Catalog Number:
AG001WMZ
Chemical Name:
2-Butynoic acid, 4-oxo-4-[2-(phenylmethyl)phenyl]-, methyl ester
CAS Number:
166319-10-4
Molecular Formula:
C18H14O3
Molecular Weight:
278.3020
IUPAC Name:
methyl 4-(2-benzylphenyl)-4-oxobut-2-ynoate
InChI:
InChI=1S/C18H14O3/c1-21-18(20)12-11-17(19)16-10-6-5-9-15(16)13-14-7-3-2-4-8-14/h2-10H,13H2,1H3
InChI Key:
GYMNMUYGRSTBDM-UHFFFAOYSA-N
SMILES:
COC(=O)C#CC(=O)c1ccccc1Cc1ccccc1
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.094g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
278.307g/mol
Monoisotopic Mass:
278.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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