ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate

C19H16ClNO2 — CID 629761

IUPACethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNO2/c1-3-23-19(22)17-12(2)21-16-10-9-14(20)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyBHCZANKDQKMIBU-UHFFFAOYSA-N
MW325.80 g/mol
LogP5.04
Rot. Bonds3

About ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate

ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate (PubChem CID 629761) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
PubChem CID629761
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Nameethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1
InChIInChI=1S/C19H16ClNO2/c1-3-23-19(22)17-12(2)21-16-10-9-14(20)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3
InChIKeyBHCZANKDQKMIBU-UHFFFAOYSA-N
XLogP5.04
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.80
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-2-methyl-4-phenylquinoline-3-carboxylic acid
CID 626798
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
ethyl 6-chloro-2-[(E)-2-(4-methoxyphenyl)ethenyl]-4-phenylquinoline-3-carboxylate
CID 102393462
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
CID 162643650
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
methyl 6-chloro-2-ethyl-4-phenylquinoline-3-carboxylate
CID 139242418
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 6-chloro-4-phenylquinoline-2-carboxylate
CID 53355070
6-chloro-2-methyl-4-phenyl-3-propylquinoline
CID 2439854
6-chloro-N-(4-methoxyphenyl)-2-methyl-4-phenylquinoline-3-carboxamide
CID 8966053
ethyl 4-[(3-chlorophenyl)methyl]-2-methylquinoline-3-carboxylate
CID 45142175

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate (CID 629761) is ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1.
What is the InChIKey of ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate?
The InChIKey is BHCZANKDQKMIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-3-23-19(22)17-12(2)21-16-10-9-14(20)11-15(16)18(17)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate?
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate is sourced from PubChem (CID 629761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).