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101606-42-2 | 3-Quinolinecarboxylic acid, 2-chloro-4-phenyl-, ethyl ester
CAS No: 101606-42-2 Catalog No: AG0004YL MDL No:
Product Description
Catalog Number:
AG0004YL
Chemical Name:
3-Quinolinecarboxylic acid, 2-chloro-4-phenyl-, ethyl ester
CAS Number:
101606-42-2
Molecular Formula:
C18H14ClNO2
Molecular Weight:
311.7623
IUPAC Name:
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
InChI:
InChI=1S/C18H14ClNO2/c1-2-22-18(21)16-15(12-8-4-3-5-9-12)13-10-6-7-11-14(13)20-17(16)19/h3-11H,2H2,1H3
InChI Key:
AULCYDUVQWZVIJ-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(Cl)nc2c(c1c1ccccc1)cccc2
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
311.071g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
311.765g/mol
Monoisotopic Mass:
311.071g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
39.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5
Literature
| Title | Journal |
|---|---|
| Mapping and fitting the peripheral benzodiazepine receptor binding site by carboxamide derivatives. Comparison of different approaches to quantitative ligand-receptor interaction modeling. | Journal of medicinal chemistry 20010412 |
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