methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate

C27H28ClFN2O5 — CID 68784732

IUPACmethyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate
SMILESCCc1[nH]c2c(F)ccc(OC(C)C(=O)OC)c2c(=O)c1Cc1ccc(C(=O)NC2CCC2)cc1Cl
InChIInChI=1S/C27H28ClFN2O5/c1-4-21-18(12-15-8-9-16(13-19(15)28)26(33)30-17-6-5-7-17)25(32)23-22(36-14(2)27(34)35-3)11-10-20(29)24(23)31-21/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyLKEFJIWVFQVJEM-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.70
Rot. Bonds8

About methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate

methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate (PubChem CID 68784732) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate
PubChem CID68784732
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC Namemethyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate
SMILESCCc1[nH]c2c(F)ccc(OC(C)C(=O)OC)c2c(=O)c1Cc1ccc(C(=O)NC2CCC2)cc1Cl
InChIInChI=1S/C27H28ClFN2O5/c1-4-21-18(12-15-8-9-16(13-19(15)28)26(33)30-17-6-5-7-17)25(32)23-22(36-14(2)27(34)35-3)11-10-20(29)24(23)31-21/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,30,33)(H,31,32)
InChIKeyLKEFJIWVFQVJEM-UHFFFAOYSA-N
XLogP4.70
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate?
The IUPAC name of methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate (CID 68784732) is methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate.
What is the SMILES notation for methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate?
The canonical SMILES for methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate is CCc1[nH]c2c(F)ccc(OC(C)C(=O)OC)c2c(=O)c1Cc1ccc(C(=O)NC2CCC2)cc1Cl.
What is the InChIKey of methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate?
The InChIKey is LKEFJIWVFQVJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN2O5/c1-4-21-18(12-15-8-9-16(13-19(15)28)26(33)30-17-6-5-7-17)25(32)23-22(36-14(2)27(34)35-3)11-10-20(29)24(23)31-21/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,30,33)(H,31,32).
What are the key properties of methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate?
methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate has a molecular weight of 514.98 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-chloro-4-(cyclobutylcarbamoyl)phenyl]methyl]-2-ethyl-8-fluoro-4-oxo-1H-quinolin-5-yl]oxy]propanoate is sourced from PubChem (CID 68784732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).