naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate

C21H14FNO2 — CID 4732123

IUPACnaphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2ccc(F)cc2cc1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H14FNO2/c1-13-19(12-16-10-17(22)7-9-20(16)23-13)21(24)25-18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,1H3
InChIKeyXNUWPFTZEIPVSO-UHFFFAOYSA-N
MW331.35 g/mol
LogP5.05
Rot. Bonds2

About naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate

naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate (PubChem CID 4732123) has the molecular formula C21H14FNO2 and a molecular weight of 331.35 g/mol. Its IUPAC name is naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Namenaphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate
PubChem CID4732123
Molecular FormulaC21H14FNO2
Molecular Weight331.35 g/mol
Exact Mass331.10
IUPAC Namenaphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2ccc(F)cc2cc1C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C21H14FNO2/c1-13-19(12-16-10-17(22)7-9-20(16)23-13)21(24)25-18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,1H3
InChIKeyXNUWPFTZEIPVSO-UHFFFAOYSA-N
XLogP5.05
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.35
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate?
The IUPAC name of naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate (CID 4732123) is naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate?
The canonical SMILES for naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate is Cc1nc2ccc(F)cc2cc1C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate?
The InChIKey is XNUWPFTZEIPVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO2/c1-13-19(12-16-10-17(22)7-9-20(16)23-13)21(24)25-18-8-6-14-4-2-3-5-15(14)11-18/h2-12H,1H3.
What are the key properties of naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate?
naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 6-fluoro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 4732123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).