3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid

C21H18N2O5 — CID 69286887

IUPAC3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2n[nH]c(C=CC3=COC=C(C4=CC=CCC4)O3)c12
InChIInChI=1S/C21H18N2O5/c1-26-20-15(21(24)25)8-10-17-19(20)16(22-23-17)9-7-14-11-27-12-18(28-14)13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyLSSHEAFGVKPENW-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.29
Rot. Bonds5

About 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid

3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid (PubChem CID 69286887) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
PubChem CID69286887
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid
SMILESCOc1c(C(=O)O)ccc2n[nH]c(C=CC3=COC=C(C4=CC=CCC4)O3)c12
InChIInChI=1S/C21H18N2O5/c1-26-20-15(21(24)25)8-10-17-19(20)16(22-23-17)9-7-14-11-27-12-18(28-14)13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3,(H,22,23)(H,24,25)
InChIKeyLSSHEAFGVKPENW-UHFFFAOYSA-N
XLogP4.29
TPSA93.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The IUPAC name of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid (CID 69286887) is 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid is COc1c(C(=O)O)ccc2n[nH]c(C=CC3=COC=C(C4=CC=CCC4)O3)c12.
What is the InChIKey of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
The InChIKey is LSSHEAFGVKPENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-26-20-15(21(24)25)8-10-17-19(20)16(22-23-17)9-7-14-11-27-12-18(28-14)13-5-3-2-4-6-13/h2-3,5,7-12H,4,6H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid?
3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid has a molecular weight of 378.38 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethenyl]-4-methoxy-2H-indazole-5-carboxylic acid is sourced from PubChem (CID 69286887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).