1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium

C29H33F2N2O4+ — CID 176996224

IUPAC1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium
SMILESCC.CC1CCC(c2cc(OCc3ccccc3)c3c[n+](O)ccc3n2)O1.COc1cccc(F)c1F
InChIInChI=1S/C20H21N2O3.C7H6F2O.C2H6/c1-14-7-8-19(25-14)18-11-20(24-13-15-5-3-2-4-6-15)16-12-22(23)10-9-17(16)21-18;1-10-6-4-2-3-5(8)7(6)9;1-2/h2-6,9-12,14,19,23H,7-8,13H2,1H3;2-4H,1H3;1-2H3/q+1;;
InChIKeyAZDLPLRGSVOOTI-UHFFFAOYSA-N
MW511.59 g/mol
LogP6.58
Rot. Bonds5

About 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium

1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium (PubChem CID 176996224) has the molecular formula C29H33F2N2O4+ and a molecular weight of 511.59 g/mol. Its IUPAC name is 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium.

Molecular Properties

Compound Name1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium
PubChem CID176996224
Molecular FormulaC29H33F2N2O4+
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium
SMILESCC.CC1CCC(c2cc(OCc3ccccc3)c3c[n+](O)ccc3n2)O1.COc1cccc(F)c1F
InChIInChI=1S/C20H21N2O3.C7H6F2O.C2H6/c1-14-7-8-19(25-14)18-11-20(24-13-15-5-3-2-4-6-15)16-12-22(23)10-9-17(16)21-18;1-10-6-4-2-3-5(8)7(6)9;1-2/h2-6,9-12,14,19,23H,7-8,13H2,1H3;2-4H,1H3;1-2H3/q+1;;
InChIKeyAZDLPLRGSVOOTI-UHFFFAOYSA-N
XLogP6.58
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)phenyl]-6-oxido-4-phenylmethoxy-1,6-naphthyridin-6-ium
CID 169249690
2-(3,4-dimethoxy-5-phenylmethoxyphenyl)quinoline
CID 140606301
1,2-difluoro-3-methoxybenzene;N-[6-(hydroxymethyl)pyrazin-2-yl]-5-methyloxolane-2-carboxamide
CID 166160830
azane;4-(2-fluorophenoxy)-6-methoxy-7-phenylmethoxyquinoline
CID 67265211
N-(3H-benzimidazol-5-yl)-5-methyloxolane-2-carboxamide;1,2-difluoro-3-methoxybenzene
CID 166160168
1,2-difluoro-3-methoxybenzene;N-[2-(hydroxymethyl)-3-methylimidazol-4-yl]-5-methyloxolane-2-carboxamide
CID 166160892
7-fluoro-1-phenylmethoxynaphthalene
CID 154464455
methyl 7-methoxy-6-phenylmethoxynaphthalene-1-carboxylate
CID 151132747
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
6-fluoro-4-phenylmethoxyquinoline
CID 164587586
4-[(2,3-difluorophenoxy)methyl]pyridine
CID 141089252
1,2-difluoro-3-methoxybenzene;ethane;5-methyl-N-[2-(2-oxopiperazin-1-yl)-4-pyridinyl]oxolane-2-carboxamide
CID 166161169

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The IUPAC name of 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium (CID 176996224) is 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium.
What is the SMILES notation for 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The canonical SMILES for 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium is CC.CC1CCC(c2cc(OCc3ccccc3)c3c[n+](O)ccc3n2)O1.COc1cccc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium?
The InChIKey is AZDLPLRGSVOOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N2O3.C7H6F2O.C2H6/c1-14-7-8-19(25-14)18-11-20(24-13-15-5-3-2-4-6-15)16-12-22(23)10-9-17(16)21-18;1-10-6-4-2-3-5(8)7(6)9;1-2/h2-6,9-12,14,19,23H,7-8,13H2,1H3;2-4H,1H3;1-2H3/q+1;;.
What are the key properties of 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium?
1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium has a molecular weight of 511.59 g/mol, XLogP of 6.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-methoxybenzene;ethane;6-hydroxy-2-(5-methyloxolan-2-yl)-4-phenylmethoxy-1,6-naphthyridin-6-ium is sourced from PubChem (CID 176996224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).