ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate

C21H18ClNO4 — CID 167492046

IUPACethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(-c3cccc(Cl)c3)ccc2cc1O
InChIInChI=1S/C21H18ClNO4/c1-2-27-20(26)9-8-18(24)21-19(25)12-15-7-6-14(11-17(15)23-21)13-4-3-5-16(22)10-13/h3-7,10-12,25H,2,8-9H2,1H3
InChIKeyWQGVIHXQEIXYBF-UHFFFAOYSA-N
MW383.83 g/mol
LogP4.79
Rot. Bonds6

About ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate

ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate (PubChem CID 167492046) has the molecular formula C21H18ClNO4 and a molecular weight of 383.83 g/mol. Its IUPAC name is ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
PubChem CID167492046
Molecular FormulaC21H18ClNO4
Molecular Weight383.83 g/mol
Exact Mass383.09
IUPAC Nameethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)c1nc2cc(-c3cccc(Cl)c3)ccc2cc1O
InChIInChI=1S/C21H18ClNO4/c1-2-27-20(26)9-8-18(24)21-19(25)12-15-7-6-14(11-17(15)23-21)13-4-3-5-16(22)10-13/h3-7,10-12,25H,2,8-9H2,1H3
InChIKeyWQGVIHXQEIXYBF-UHFFFAOYSA-N
XLogP4.79
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.83
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[3-hydroxy-7-[4-(trifluoromethyl)phenyl]quinolin-2-yl]-4-oxobutanoate
CID 167491876
ethyl 4-(3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167491857
ethyl 4-[4-bromo-8-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate
CID 167492159
ethyl 4-[3-bromo-5-(3-chlorophenyl)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742764
ethyl 4-(5-cyano-3-hydroxyquinolin-2-yl)-4-oxobutanoate
CID 167492071
ethyl 4-[5-(3-fluorophenyl)-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 157404899
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 4-[5-(3-chlorophenoxy)-2-hydroxyphenyl]-4-oxobutanoate
CID 162742556
1-[5-(3-chlorophenyl)-3-hydroxy-2-pyridinyl]pentane-1,4-dione
CID 148501489
methyl 4-[3-chloro-5-(3-chlorophenyl)-2-pyridinyl]-4-oxobutanoate
CID 165046778
ethyl 4-[3-hydroxy-6-[(3-methylphenyl)methyl]-2-pyridinyl]-4-oxobutanoate
CID 162742936
ethyl 4-[6-[(2,6-dichloro-4-methylphenyl)methyl]-3-hydroxy-2-pyridinyl]-4-oxobutanoate
CID 162743053

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate (CID 167492046) is ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate is CCOC(=O)CCC(=O)c1nc2cc(-c3cccc(Cl)c3)ccc2cc1O.
What is the InChIKey of ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
The InChIKey is WQGVIHXQEIXYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4/c1-2-27-20(26)9-8-18(24)21-19(25)12-15-7-6-14(11-17(15)23-21)13-4-3-5-16(22)10-13/h3-7,10-12,25H,2,8-9H2,1H3.
What are the key properties of ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate?
ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate has a molecular weight of 383.83 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-(3-chlorophenyl)-3-hydroxyquinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 167492046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).