methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate

C23H23FN2O6 — CID 68819898

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCCOCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H23FN2O6/c1-31-23(30)19-12-18(22(29)25-6-8-32-9-7-27)17-11-15(13-26-20(17)21(19)28)10-14-2-4-16(24)5-3-14/h2-5,11-13,27-28H,6-10H2,1H3,(H,25,29)
InChIKeyCRKHFGVUPHZVNM-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.20
Rot. Bonds9

About methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate (PubChem CID 68819898) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
PubChem CID68819898
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCCOCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O
InChIInChI=1S/C23H23FN2O6/c1-31-23(30)19-12-18(22(29)25-6-8-32-9-7-27)17-11-15(13-26-20(17)21(19)28)10-14-2-4-16(24)5-3-14/h2-5,11-13,27-28H,6-10H2,1H3,(H,25,29)
InChIKeyCRKHFGVUPHZVNM-UHFFFAOYSA-N
XLogP2.20
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate (CID 68819898) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate is COC(=O)c1cc(C(=O)NCCOCCO)c2cc(Cc3ccc(F)cc3)cnc2c1O.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate?
The InChIKey is CRKHFGVUPHZVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-31-23(30)19-12-18(22(29)25-6-8-32-9-7-27)17-11-15(13-26-20(17)21(19)28)10-14-2-4-16(24)5-3-14/h2-5,11-13,27-28H,6-10H2,1H3,(H,25,29).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-[2-(2-hydroxyethoxy)ethylcarbamoyl]quinoline-7-carboxylate is sourced from PubChem (CID 68819898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).