methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate

C19H15BrFNO4 — CID 11281563

IUPACmethyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCOc2ccc(Br)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C19H15BrFNO4/c1-24-19(23)17-11-18(15-10-13(21)4-7-16(15)22-17)26-9-8-25-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeySHJRIBUFEMHYAE-UHFFFAOYSA-N
MW420.23 g/mol
LogP4.38
Rot. Bonds6

About methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate

methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate (PubChem CID 11281563) has the molecular formula C19H15BrFNO4 and a molecular weight of 420.23 g/mol. Its IUPAC name is methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate
PubChem CID11281563
Molecular FormulaC19H15BrFNO4
Molecular Weight420.23 g/mol
Exact Mass419.02
IUPAC Namemethyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate
SMILESCOC(=O)c1cc(OCCOc2ccc(Br)cc2)c2cc(F)ccc2n1
InChIInChI=1S/C19H15BrFNO4/c1-24-19(23)17-11-18(15-10-13(21)4-7-16(15)22-17)26-9-8-25-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3
InChIKeySHJRIBUFEMHYAE-UHFFFAOYSA-N
XLogP4.38
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 54.38
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 6-fluoro-4-(3-phenoxypropoxy)quinoline-2-carboxylate
CID 11462395
methyl 4-(2-chloroethoxy)-6-fluoroquinoline-2-carboxylate
CID 11482982
methyl 4-[(2-chlorophenyl)methoxy]-6-fluoroquinoline-2-carboxylate
CID 53113123
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499
methyl 4-[2-(2,6-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113099
6-fluoro-4-pentoxyquinoline-2-carboxylic acid
CID 11391767
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-6-fluoroquinoline-2-carboxylate
CID 53113086
methyl 4-[2-(4-bromoanilino)-2-oxoethoxy]-6-methylquinoline-2-carboxylate
CID 53002897
1-[2-[2-(4-bromophenoxy)ethoxy]-5-fluorophenyl]ethanone
CID 78906384
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
6-fluoro-4-(2-phenylethoxy)quinoline-2-carboxylic acid
CID 11483742

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate?
The IUPAC name of methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate (CID 11281563) is methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate?
The canonical SMILES for methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate is COC(=O)c1cc(OCCOc2ccc(Br)cc2)c2cc(F)ccc2n1.
What is the InChIKey of methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate?
The InChIKey is SHJRIBUFEMHYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrFNO4/c1-24-19(23)17-11-18(15-10-13(21)4-7-16(15)22-17)26-9-8-25-14-5-2-12(20)3-6-14/h2-7,10-11H,8-9H2,1H3.
What are the key properties of methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate?
methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate has a molecular weight of 420.23 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-bromophenoxy)ethoxy]-6-fluoroquinoline-2-carboxylate is sourced from PubChem (CID 11281563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).