1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid

C25H30N2O4 — CID 44591673

IUPAC1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-13-23(14-10-19)31-18-22(28)17-27-24-15-20(25(29)30)11-12-21(24)16-26-27/h9-16H,2-8,17-18H2,1H3,(H,29,30)
InChIKeyYXHHWRVUZXTNSR-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.29
Rot. Bonds13

About 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid

1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid (PubChem CID 44591673) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid
PubChem CID44591673
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid
SMILESCCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1
InChIInChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-13-23(14-10-19)31-18-22(28)17-27-24-15-20(25(29)30)11-12-21(24)16-26-27/h9-16H,2-8,17-18H2,1H3,(H,29,30)
InChIKeyYXHHWRVUZXTNSR-UHFFFAOYSA-N
XLogP5.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid?
The IUPAC name of 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid (CID 44591673) is 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid is CCCCCCCCc1ccc(OCC(=O)Cn2ncc3ccc(C(=O)O)cc32)cc1.
What is the InChIKey of 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid?
The InChIKey is YXHHWRVUZXTNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-2-3-4-5-6-7-8-19-9-13-23(14-10-19)31-18-22(28)17-27-24-15-20(25(29)30)11-12-21(24)16-26-27/h9-16H,2-8,17-18H2,1H3,(H,29,30).
What are the key properties of 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid?
1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid has a molecular weight of 422.53 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-octylphenoxy)-2-oxopropyl]indazole-6-carboxylic acid is sourced from PubChem (CID 44591673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).