5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate

C17H15BClF4NO — CID 18968589

IUPAC5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate
SMILESC[n+]1cccc2c(Cl)ccc(OCc3ccccc3)c21.F[B-](F)(F)F
InChIInChI=1S/C17H15ClNO.BF4/c1-19-11-5-8-14-15(18)9-10-16(17(14)19)20-12-13-6-3-2-4-7-13;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1
InChIKeyLYZDMUKGGDAYMW-UHFFFAOYSA-N
MW371.57 g/mol
LogP5.20
Rot. Bonds3

About 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate

5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate (PubChem CID 18968589) has the molecular formula C17H15BClF4NO and a molecular weight of 371.57 g/mol. Its IUPAC name is 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate
PubChem CID18968589
Molecular FormulaC17H15BClF4NO
Molecular Weight371.57 g/mol
Exact Mass371.09
IUPAC Name5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate
SMILESC[n+]1cccc2c(Cl)ccc(OCc3ccccc3)c21.F[B-](F)(F)F
InChIInChI=1S/C17H15ClNO.BF4/c1-19-11-5-8-14-15(18)9-10-16(17(14)19)20-12-13-6-3-2-4-7-13;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1
InChIKeyLYZDMUKGGDAYMW-UHFFFAOYSA-N
XLogP5.20
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-fluoro-1-phenylmethoxybenzene
CID 58086731
1-chloro-4-fluoro-2-phenylmethoxybenzene
CID 91656120
6-chloro-8,9-dimethoxy-5-methyl-4-phenylmethoxycyclohepta[b]indol-5-ium chloride
CID 139809951
1-chloro-3-methyl-2-phenylmethoxybenzene
CID 71366901
4-chloro-2-fluoro-3-phenylmethoxybenzoic acid
CID 164891597
2-chloro-4-[(4-chloronaphthalen-1-yl)oxymethyl]pyridine
CID 63480612
[3-[(4-chloronaphthalen-1-yl)oxymethyl]phenyl]methanamine
CID 43804629
4-chloro-2-methyl-3-phenylmethoxypyridin-1-ium chloride
CID 70353014
2-chloro-4-(methoxymethyl)-1-phenylmethoxybenzene
CID 146035474
(6-acetyl-2-methyl-3-phenylmethoxyphenyl) 3,4-dichlorobenzoate
CID 2727442
1,2-bis(phenylmethoxy)naphthalene
CID 67710722
1-chloro-5-fluoro-3-methyl-2-phenylmethoxybenzene
CID 164895451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate?
The IUPAC name of 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate (CID 18968589) is 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate.
What is the SMILES notation for 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate?
The canonical SMILES for 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate is C[n+]1cccc2c(Cl)ccc(OCc3ccccc3)c21.F[B-](F)(F)F.
What is the InChIKey of 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate?
The InChIKey is LYZDMUKGGDAYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClNO.BF4/c1-19-11-5-8-14-15(18)9-10-16(17(14)19)20-12-13-6-3-2-4-7-13;2-1(3,4)5/h2-11H,12H2,1H3;/q+1;-1.
What are the key properties of 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate?
5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate has a molecular weight of 371.57 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-8-phenylmethoxyquinolin-1-ium tetrafluoroborate is sourced from PubChem (CID 18968589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).