methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate

C18H13ClFNO3 — CID 138584470

IUPACmethyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2cc(OCc3ccccc3)cc(F)c2n1
InChIInChI=1S/C18H13ClFNO3/c1-23-18(22)16-9-14(19)13-7-12(8-15(20)17(13)21-16)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyQQDLBNQJGRFYGR-UHFFFAOYSA-N
MW345.76 g/mol
LogP4.39
Rot. Bonds4

About methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate

methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate (PubChem CID 138584470) has the molecular formula C18H13ClFNO3 and a molecular weight of 345.76 g/mol. Its IUPAC name is methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate
PubChem CID138584470
Molecular FormulaC18H13ClFNO3
Molecular Weight345.76 g/mol
Exact Mass345.06
IUPAC Namemethyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate
SMILESCOC(=O)c1cc(Cl)c2cc(OCc3ccccc3)cc(F)c2n1
InChIInChI=1S/C18H13ClFNO3/c1-23-18(22)16-9-14(19)13-7-12(8-15(20)17(13)21-16)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyQQDLBNQJGRFYGR-UHFFFAOYSA-N
XLogP4.39
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.76
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 6-phenylmethoxyquinoline-2,4-dicarboxylate
CID 10991740
methyl 4,8-dichloro-7-fluoroquinoline-2-carboxylate
CID 171157588
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
methyl 3-chloro-5-phenylmethoxybenzoate
CID 70086004
methyl 5-chloro-3-fluoro-2-phenylmethoxybenzoate
CID 164895372
methyl 4-chloro-8-ethoxyquinoline-2-carboxylate
CID 63376560
methyl 4-chloro-6,7-difluoroquinoline-2-carboxylate
CID 63376942
methyl 8-bromo-4-chloroquinoline-2-carboxylate
CID 46739191
methyl 4-[(3-chlorophenyl)methoxy]quinoline-2-carboxylate
CID 53112962
methyl 5-chloro-8-fluoroquinoline-2-carboxylate
CID 102941497
methyl 4-chloro-8-propylquinoline-2-carboxylate
CID 55183253
methyl 6-bromo-4-phenylmethoxyquinoline-2-carboxylate
CID 121351499

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate?
The IUPAC name of methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate (CID 138584470) is methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate.
What is the SMILES notation for methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate?
The canonical SMILES for methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate is COC(=O)c1cc(Cl)c2cc(OCc3ccccc3)cc(F)c2n1.
What is the InChIKey of methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate?
The InChIKey is QQDLBNQJGRFYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3/c1-23-18(22)16-9-14(19)13-7-12(8-15(20)17(13)21-16)24-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate?
methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate has a molecular weight of 345.76 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-8-fluoro-6-phenylmethoxyquinoline-2-carboxylate is sourced from PubChem (CID 138584470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).