methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate

C20H18FNO4 — CID 11462395

IUPACmethyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCCOc2ccccc2)c2cc(F)ccc2n1
InChIInChI=1S/C20H18FNO4/c1-24-20(23)18-13-19(16-12-14(21)8-9-17(16)22-18)26-11-5-10-25-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyBXTCVIZUMBLBTF-UHFFFAOYSA-N
MW355.37 g/mol
LogP4.01
Rot. Bonds7

About methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate

methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate (PubChem CID 11462395) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate
PubChem CID11462395
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Namemethyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCCOc2ccccc2)c2cc(F)ccc2n1
InChIInChI=1S/C20H18FNO4/c1-24-20(23)18-13-19(16-12-14(21)8-9-17(16)22-18)26-11-5-10-25-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3
InChIKeyBXTCVIZUMBLBTF-UHFFFAOYSA-N
XLogP4.01
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate
CID 11281563
methyl 4-(2-chloroethoxy)-6-fluoroquinoline-2-carboxylate
CID 11482982
methyl 4-[(2-chlorophenyl)methoxy]-6-fluoroquinoline-2-carboxylate
CID 53113123
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
6-fluoro-4-pentoxyquinoline-2-carboxylic acid
CID 11391767
6-fluoro-4-(2-phenylethoxy)quinoline-2-carboxylic acid
CID 11483742
methyl 4-[(2-chloro-4-fluorophenyl)methoxy]quinoline-2-carboxylate
CID 53112967
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 6-fluoro-4-(2-methoxyanilino)quinoline-2-carboxylate
CID 53113277
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113121
methyl 4-ethoxy-6-methylquinoline-2-carboxylate
CID 102941885

Frequently Asked Questions

What is the IUPAC name of methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate?
The IUPAC name of methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate (CID 11462395) is methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate.
What is the SMILES notation for methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate?
The canonical SMILES for methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate is COC(=O)c1cc(OCCCOc2ccccc2)c2cc(F)ccc2n1.
What is the InChIKey of methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate?
The InChIKey is BXTCVIZUMBLBTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-24-20(23)18-13-19(16-12-14(21)8-9-17(16)22-18)26-11-5-10-25-15-6-3-2-4-7-15/h2-4,6-9,12-13H,5,10-11H2,1H3.
What are the key properties of methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate?
methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate is sourced from PubChem (CID 11462395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).