[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate

C22H26N2O6S — CID 23038316

IUPAC[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate
SMILESCCCCCOc1c(OC)c(OC)c(OC(C)=O)c2cccc(S(=O)c3ncc[nH]3)c12
InChIInChI=1S/C22H26N2O6S/c1-5-6-7-13-29-19-17-15(18(30-14(2)25)20(27-3)21(19)28-4)9-8-10-16(17)31(26)22-23-11-12-24-22/h8-12H,5-7,13H2,1-4H3,(H,23,24)
InChIKeyMPPAYIRVTIKZBK-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.24
Rot. Bonds10

About [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate

[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate (PubChem CID 23038316) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate
PubChem CID23038316
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate
SMILESCCCCCOc1c(OC)c(OC)c(OC(C)=O)c2cccc(S(=O)c3ncc[nH]3)c12
InChIInChI=1S/C22H26N2O6S/c1-5-6-7-13-29-19-17-15(18(30-14(2)25)20(27-3)21(19)28-4)9-8-10-16(17)31(26)22-23-11-12-24-22/h8-12H,5-7,13H2,1-4H3,(H,23,24)
InChIKeyMPPAYIRVTIKZBK-UHFFFAOYSA-N
XLogP4.24
TPSA99.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
CID 101463698
[5-(3-chlorophenyl)sulfinyl-4-hydroxy-2,3-dimethoxynaphthalen-1-yl] acetate
CID 23038427
(4-butoxy-2,3-dimethoxy-6,7-dimethylnaphthalen-1-yl) acetate
CID 149158265
(4-hexoxy-3-methoxynaphthalen-1-yl) acetate
CID 19873098
(7-hexoxy-4-methoxy-2-oxo-1H-quinolin-3-yl) acetate
CID 139718077
[4-acetyloxy-8-(benzenesulfinyl)-3-methoxynaphthalen-1-yl] acetate
CID 19908960
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
(4-acetyloxy-2,3-dihexoxy-6-pyridin-4-ylsulfanylnaphthalen-1-yl) acetate
CID 23319815
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(8-chloro-2,3-dipentoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 23038602
(8-chloro-4-hexoxy-2,3-dipentoxynaphthalen-1-yl) butanoate
CID 23038677

Frequently Asked Questions

What is the IUPAC name of [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate?
The IUPAC name of [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate (CID 23038316) is [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate?
The canonical SMILES for [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate is CCCCCOc1c(OC)c(OC)c(OC(C)=O)c2cccc(S(=O)c3ncc[nH]3)c12.
What is the InChIKey of [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate?
The InChIKey is MPPAYIRVTIKZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-5-6-7-13-29-19-17-15(18(30-14(2)25)20(27-3)21(19)28-4)9-8-10-16(17)31(26)22-23-11-12-24-22/h8-12H,5-7,13H2,1-4H3,(H,23,24).
What are the key properties of [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate?
[5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate has a molecular weight of 446.53 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1H-imidazol-2-ylsulfinyl)-2,3-dimethoxy-4-pentoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).