2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide

C35H33ClN3O5+ — CID 158533368

IUPAC2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide
SMILESCOc1ccc2c(OCc3ccccc3)cc(Cl)nc2c1C.COc1ccc2c(c1C)[n+](=O)ccn2OCc1ccccc1
InChIInChI=1S/C18H16ClNO2.C17H17N2O3/c1-12-15(21-2)9-8-14-16(10-17(19)20-18(12)14)22-11-13-6-4-3-5-7-13;1-13-16(21-2)9-8-15-17(13)18(20)10-11-19(15)22-12-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3;3-11H,12H2,1-2H3/q;+1
InChIKeyHNQLLOVPARVGPO-UHFFFAOYSA-N
MW611.12 g/mol
LogP7.29
Rot. Bonds8

About 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide

2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide (PubChem CID 158533368) has the molecular formula C35H33ClN3O5+ and a molecular weight of 611.12 g/mol. Its IUPAC name is 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide
PubChem CID158533368
Molecular FormulaC35H33ClN3O5+
Molecular Weight611.12 g/mol
Exact Mass610.21
IUPAC Name2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide
SMILESCOc1ccc2c(OCc3ccccc3)cc(Cl)nc2c1C.COc1ccc2c(c1C)[n+](=O)ccn2OCc1ccccc1
InChIInChI=1S/C18H16ClNO2.C17H17N2O3/c1-12-15(21-2)9-8-14-16(10-17(19)20-18(12)14)22-11-13-6-4-3-5-7-13;1-13-16(21-2)9-8-15-17(13)18(20)10-11-19(15)22-12-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3;3-11H,12H2,1-2H3/q;+1
InChIKeyHNQLLOVPARVGPO-UHFFFAOYSA-N
XLogP7.29
TPSA77.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.12
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide with MolForge

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Launch Full Analysis

Related Compounds

6-chloro-3-methoxy-2-methyl-4-phenylmethoxypyridine
CID 169250017
2,4-dichloro-7-methoxy-8-methylquinoline
CID 53400954
2-methoxy-8-phenylmethoxyquinoline-5-carbonyl iodide
CID 143776854
2-bromo-4-methyl-5-phenylmethoxypyridine
CID 166661810
4-chloro-6-methoxy-7-phenylmethoxyquinazoline
CID 10661998
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169
4,7-bis(phenylmethoxy)-1,10-phenanthroline
CID 23134911
1-(3-chloro-4-methoxyphenyl)-4-phenylmethoxyindazole
CID 59272957
1-chloro-6-methyl-2-phenylmethoxynaphthalene
CID 143228673
4-methoxy-2-methyl-3-phenylmethoxybenzoic acid
CID 141015234
6-bromo-8-methoxy-4-phenylmethoxyquinoline
CID 178032922
3-methoxy-4-phenylmethoxyaniline
CID 27226

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide?
The IUPAC name of 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide (CID 158533368) is 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide?
The canonical SMILES for 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide is COc1ccc2c(OCc3ccccc3)cc(Cl)nc2c1C.COc1ccc2c(c1C)[n+](=O)ccn2OCc1ccccc1.
What is the InChIKey of 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide?
The InChIKey is HNQLLOVPARVGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2.C17H17N2O3/c1-12-15(21-2)9-8-14-16(10-17(19)20-18(12)14)22-11-13-6-4-3-5-7-13;1-13-16(21-2)9-8-15-17(13)18(20)10-11-19(15)22-12-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3;3-11H,12H2,1-2H3/q;+1.
What are the key properties of 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide?
2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide has a molecular weight of 611.12 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-methoxy-8-methyl-4-phenylmethoxyquinoline;7-methoxy-8-methyl-4-phenylmethoxyquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 158533368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).