ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate

C21H19NO5 — CID 122188100

IUPACethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(=O)OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H19NO5/c1-3-27-21(25)17-13-22(18-7-5-4-6-16(18)19(17)23)12-14-8-10-15(11-9-14)20(24)26-2/h4-11,13H,3,12H2,1-2H3
InChIKeyHCEVEMLGIAWQMZ-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.01
Rot. Bonds5

About ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate

ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate (PubChem CID 122188100) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
PubChem CID122188100
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Nameethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(C(=O)OC)cc2)c2ccccc2c1=O
InChIInChI=1S/C21H19NO5/c1-3-27-21(25)17-13-22(18-7-5-4-6-16(18)19(17)23)12-14-8-10-15(11-9-14)20(24)26-2/h4-11,13H,3,12H2,1-2H3
InChIKeyHCEVEMLGIAWQMZ-UHFFFAOYSA-N
XLogP3.01
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]quinoline-3-carboxylate
CID 118585777
methyl 4-[(3-methylindol-1-yl)methyl]benzoate
CID 43316679
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
4-[(3-acetyl-4-oxoquinolin-1-yl)methyl]benzoic acid
CID 122188097
ethyl 1-(3-methylbutyl)-4-oxoquinoline-3-carboxylate
CID 11580110
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
ethyl 5-methoxy-4-oxo-1-[(4-phenylphenyl)methyl]quinoline-3-carboxylate
CID 71734506
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
1-benzyl-3-(3,4-dimethoxybenzoyl)quinolin-4-one
CID 2137046
ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxoquinoline-3-carboxylate
CID 62707271
ethyl 7-fluoro-1-[(3-fluorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 53418933

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate (CID 122188100) is ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(C(=O)OC)cc2)c2ccccc2c1=O.
What is the InChIKey of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
The InChIKey is HCEVEMLGIAWQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-3-27-21(25)17-13-22(18-7-5-4-6-16(18)19(17)23)12-14-8-10-15(11-9-14)20(24)26-2/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate?
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 122188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).