4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal

C23H22FN2O6S+ — CID 156798946

IUPAC4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
SMILESO=CCCCOc1ccc2cc(OCc3ccccc3)c(N3CC[N+](=O)S3(=O)=O)c(F)c2c1
InChIInChI=1S/C23H22FN2O6S/c24-22-20-15-19(31-13-5-4-12-27)9-8-18(20)14-21(32-16-17-6-2-1-3-7-17)23(22)25-10-11-26(28)33(25,29)30/h1-3,6-9,12,14-15H,4-5,10-11,13,16H2/q+1
InChIKeyXBUJLAFHNWWOLV-UHFFFAOYSA-N
MW473.50 g/mol
LogP3.76
Rot. Bonds9

About 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal

4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal (PubChem CID 156798946) has the molecular formula C23H22FN2O6S+ and a molecular weight of 473.50 g/mol. Its IUPAC name is 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal.

Molecular Properties

Compound Name4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
PubChem CID156798946
Molecular FormulaC23H22FN2O6S+
Molecular Weight473.50 g/mol
Exact Mass473.12
IUPAC Name4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal
SMILESO=CCCCOc1ccc2cc(OCc3ccccc3)c(N3CC[N+](=O)S3(=O)=O)c(F)c2c1
InChIInChI=1S/C23H22FN2O6S/c24-22-20-15-19(31-13-5-4-12-27)9-8-18(20)14-21(32-16-17-6-2-1-3-7-17)23(22)25-10-11-26(28)33(25,29)30/h1-3,6-9,12,14-15H,4-5,10-11,13,16H2/q+1
InChIKeyXBUJLAFHNWWOLV-UHFFFAOYSA-N
XLogP3.76
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-fluoro-7-(4-hydroxybutoxy)-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidine-3-carbaldehyde
CID 156799192
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
2-[1-fluoro-3-phenylmethoxy-7-[2-(propan-2-ylamino)ethoxy]naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162690217
(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
CID 156506320
5-[7-(2-aminoethoxy)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 156799011
[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
CID 156506602
5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
tert-butyl N-[2-[5-fluoro-7-phenylmethoxy-6-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxyethyl]carbamate
CID 155618368
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764291
5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764376
6-(1,1-dihydroxy-4-oxo-1,2,5-thiadiazolidin-2-yl)-5-fluoro-7-phenylmethoxynaphthalene-2-carboxylic acid
CID 156507761

Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal?
The IUPAC name of 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal (CID 156798946) is 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal.
What is the SMILES notation for 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal?
The canonical SMILES for 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal is O=CCCCOc1ccc2cc(OCc3ccccc3)c(N3CC[N+](=O)S3(=O)=O)c(F)c2c1.
What is the InChIKey of 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal?
The InChIKey is XBUJLAFHNWWOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN2O6S/c24-22-20-15-19(31-13-5-4-12-27)9-8-18(20)14-21(32-16-17-6-2-1-3-7-17)23(22)25-10-11-26(28)33(25,29)30/h1-3,6-9,12,14-15H,4-5,10-11,13,16H2/q+1.
What are the key properties of 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal?
4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal has a molecular weight of 473.50 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-6-phenylmethoxy-7-(1,1,5-trioxo-1,2,5-thiadiazolidin-5-ium-2-yl)naphthalen-2-yl]oxybutanal is sourced from PubChem (CID 156798946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).