butyl 2-fluoroquinoline-4-carboxylate

C14H14FNO2 — CID 151844507

IUPACbutyl 2-fluoroquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(F)nc2ccccc12
InChIInChI=1S/C14H14FNO2/c1-2-3-8-18-14(17)11-9-13(15)16-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3
InChIKeySHJGMZOTPPQMAZ-UHFFFAOYSA-N
MW247.27 g/mol
LogP3.33
Rot. Bonds4

About butyl 2-fluoroquinoline-4-carboxylate

butyl 2-fluoroquinoline-4-carboxylate (PubChem CID 151844507) has the molecular formula C14H14FNO2 and a molecular weight of 247.27 g/mol. Its IUPAC name is butyl 2-fluoroquinoline-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-fluoroquinoline-4-carboxylate
PubChem CID151844507
Molecular FormulaC14H14FNO2
Molecular Weight247.27 g/mol
Exact Mass247.10
IUPAC Namebutyl 2-fluoroquinoline-4-carboxylate
SMILESCCCCOC(=O)c1cc(F)nc2ccccc12
InChIInChI=1S/C14H14FNO2/c1-2-3-8-18-14(17)11-9-13(15)16-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3
InChIKeySHJGMZOTPPQMAZ-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 2-(4-octoxycarbonylquinolin-2-yl)quinoline-4-carboxylate
CID 3428854
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
(2-butoxy-2-oxoethyl) 2-(2-chlorophenyl)quinoline-4-carboxylate
CID 16569056
dibutyl benzene-1,2-dicarboxylate
CID 69108201
sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
2-O-butyl 1-O-propyl benzene-1,2-dicarboxylate;2-hydroxyacetic acid
CID 160618888
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303
3-cyanopropyl 2-propan-2-ylquinoline-4-carboxylate
CID 46675585

Frequently Asked Questions

What is the IUPAC name of butyl 2-fluoroquinoline-4-carboxylate?
The IUPAC name of butyl 2-fluoroquinoline-4-carboxylate (CID 151844507) is butyl 2-fluoroquinoline-4-carboxylate.
What is the SMILES notation for butyl 2-fluoroquinoline-4-carboxylate?
The canonical SMILES for butyl 2-fluoroquinoline-4-carboxylate is CCCCOC(=O)c1cc(F)nc2ccccc12.
What is the InChIKey of butyl 2-fluoroquinoline-4-carboxylate?
The InChIKey is SHJGMZOTPPQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO2/c1-2-3-8-18-14(17)11-9-13(15)16-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 2-fluoroquinoline-4-carboxylate?
butyl 2-fluoroquinoline-4-carboxylate has a molecular weight of 247.27 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-fluoroquinoline-4-carboxylate is sourced from PubChem (CID 151844507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).