4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium

C21H18ClNO3 — CID 156880239

IUPAC4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium
SMILES[O-][n+]1cc(C2=CCOCC2)c(Cl)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C21H18ClNO3/c22-21-18-7-6-17(26-14-15-4-2-1-3-5-15)12-20(18)23(24)13-19(21)16-8-10-25-11-9-16/h1-8,12-13H,9-11,14H2
InChIKeyZNSSZKWVMLFFII-UHFFFAOYSA-N
MW367.83 g/mol
LogP4.51
Rot. Bonds4

About 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium

4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium (PubChem CID 156880239) has the molecular formula C21H18ClNO3 and a molecular weight of 367.83 g/mol. Its IUPAC name is 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium.

Molecular Properties

Compound Name4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium
PubChem CID156880239
Molecular FormulaC21H18ClNO3
Molecular Weight367.83 g/mol
Exact Mass367.10
IUPAC Name4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium
SMILES[O-][n+]1cc(C2=CCOCC2)c(Cl)c2ccc(OCc3ccccc3)cc21
InChIInChI=1S/C21H18ClNO3/c22-21-18-7-6-17(26-14-15-4-2-1-3-5-15)12-20(18)23(24)13-19(21)16-8-10-25-11-9-16/h1-8,12-13H,9-11,14H2
InChIKeyZNSSZKWVMLFFII-UHFFFAOYSA-N
XLogP4.51
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-5-oxido-7-phenylmethoxy-[1,3]thiazolo[4,5-c]quinolin-5-ium
CID 67393090
4-bromo-3-(oxan-4-yl)-2-oxido-7-phenylmethoxyisoquinolin-2-ium
CID 156879963
3-(3,6-dihydro-2H-pyran-4-yl)-2-[(4-methoxyphenyl)methoxy]pyridine
CID 167460184
2-(cyclopenten-1-yl)-4-phenylmethoxyaniline
CID 146295903
4-chloro-6-phenylmethoxyquinolin-3-amine
CID 102614162
2-(2-chloro-4-phenylmethoxyphenyl)oxirane
CID 146020828
2-chloro-6-phenylmethoxynaphthalene
CID 125116795
(4-phenylmethoxyphenyl) hypobromite
CID 151898979
2-iodo-1-oxido-4-phenylmethoxypyridin-1-ium
CID 102392029
3,4-dichloro-6-phenylmethoxyquinoline
CID 114759785
2-(2-hydroxy-5-phenylmethoxyphenyl)-4-phenylmethoxyphenol
CID 71613877
4-[2-[2,4-bis(phenylmethoxy)phenoxy]ethyl]morpholine
CID 130178723

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium?
The IUPAC name of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium (CID 156880239) is 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium.
What is the SMILES notation for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium?
The canonical SMILES for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium is [O-][n+]1cc(C2=CCOCC2)c(Cl)c2ccc(OCc3ccccc3)cc21.
What is the InChIKey of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium?
The InChIKey is ZNSSZKWVMLFFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO3/c22-21-18-7-6-17(26-14-15-4-2-1-3-5-15)12-20(18)23(24)13-19(21)16-8-10-25-11-9-16/h1-8,12-13H,9-11,14H2.
What are the key properties of 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium?
4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium has a molecular weight of 367.83 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3,6-dihydro-2H-pyran-4-yl)-1-oxido-7-phenylmethoxyquinolin-1-ium is sourced from PubChem (CID 156880239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).