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

C22H21FN2O5 — CID 58658757

IUPACmethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
SMILESCOCCNC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN2O5/c1-29-8-7-24-21(27)17-11-18(22(28)30-2)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,7-9H2,1-2H3,(H,24,27)
InChIKeyHCVYBEUIDXPJJM-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.83
Rot. Bonds7

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

methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate (PubChem CID 58658757) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
PubChem CID58658757
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Namemethyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate
SMILESCOCCNC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12
InChIInChI=1S/C22H21FN2O5/c1-29-8-7-24-21(27)17-11-18(22(28)30-2)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,7-9H2,1-2H3,(H,24,27)
InChIKeyHCVYBEUIDXPJJM-UHFFFAOYSA-N
XLogP2.83
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The IUPAC name of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate (CID 58658757) is methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate.
What is the SMILES notation for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The canonical SMILES for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate is COCCNC(=O)c1cc(C(=O)OC)c(O)c2ncc(Cc3ccc(F)cc3)cc12.
What is the InChIKey of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
The InChIKey is HCVYBEUIDXPJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-29-8-7-24-21(27)17-11-18(22(28)30-2)20(26)19-16(17)10-14(12-25-19)9-13-3-5-15(23)6-4-13/h3-6,10-12,26H,7-9H2,1-2H3,(H,24,27).
What are the key properties of methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate?
methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-methoxyethylcarbamoyl)quinoline-7-carboxylate is sourced from PubChem (CID 58658757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).