5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol

C22H28N2O6 — CID 155455072

IUPAC5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol
SMILESCc1cc(-c2ccc3n[nH]c(C)c3c2)ccc1OC(O)C(O)C(O)C(O)C(C)CO
InChIInChI=1S/C22H28N2O6/c1-11-8-14(15-4-6-17-16(9-15)13(3)23-24-17)5-7-18(11)30-22(29)21(28)20(27)19(26)12(2)10-25/h4-9,12,19-22,25-29H,10H2,1-3H3,(H,23,24)
InChIKeyKIHROJKJXSTWJW-UHFFFAOYSA-N
MW416.47 g/mol
LogP1.26
Rot. Bonds8

About 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol

5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol (PubChem CID 155455072) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol.

Molecular Properties

Compound Name5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol
PubChem CID155455072
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Name5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol
SMILESCc1cc(-c2ccc3n[nH]c(C)c3c2)ccc1OC(O)C(O)C(O)C(O)C(C)CO
InChIInChI=1S/C22H28N2O6/c1-11-8-14(15-4-6-17-16(9-15)13(3)23-24-17)5-7-18(11)30-22(29)21(28)20(27)19(26)12(2)10-25/h4-9,12,19-22,25-29H,10H2,1-3H3,(H,23,24)
InChIKeyKIHROJKJXSTWJW-UHFFFAOYSA-N
XLogP1.26
TPSA139.06 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 68631510
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CID 68631511
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CID 11294620
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CID 162582567
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CID 178299396
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol?
The IUPAC name of 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol (CID 155455072) is 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol.
What is the SMILES notation for 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol?
The canonical SMILES for 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol is Cc1cc(-c2ccc3n[nH]c(C)c3c2)ccc1OC(O)C(O)C(O)C(O)C(C)CO.
What is the InChIKey of 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol?
The InChIKey is KIHROJKJXSTWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-11-8-14(15-4-6-17-16(9-15)13(3)23-24-17)5-7-18(11)30-22(29)21(28)20(27)19(26)12(2)10-25/h4-9,12,19-22,25-29H,10H2,1-3H3,(H,23,24).
What are the key properties of 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol?
5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol has a molecular weight of 416.47 g/mol, XLogP of 1.26, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[2-methyl-4-(3-methyl-2H-indazol-5-yl)phenoxy]hexane-1,2,3,4,6-pentol is sourced from PubChem (CID 155455072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).