octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate

C27H27NO5 — CID 14453131

IUPACoctyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O
InChIInChI=1S/C27H27NO5/c1-2-3-4-5-6-9-14-33-27(32)18-12-13-19-20(15-18)26(31)23(25(19)30)24-22(29)16-17-10-7-8-11-21(17)28-24/h7-8,10-13,15-16,23,29H,2-6,9,14H2,1H3
InChIKeyULNWXSHOMDLGDB-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.62
Rot. Bonds9

About octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate

octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate (PubChem CID 14453131) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate.

Molecular Properties

Compound Nameoctyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
PubChem CID14453131
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Nameoctyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate
SMILESCCCCCCCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O
InChIInChI=1S/C27H27NO5/c1-2-3-4-5-6-9-14-33-27(32)18-12-13-19-20(15-18)26(31)23(25(19)30)24-22(29)16-17-10-7-8-11-21(17)28-24/h7-8,10-13,15-16,23,29H,2-6,9,14H2,1H3
InChIKeyULNWXSHOMDLGDB-UHFFFAOYSA-N
XLogP5.62
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The IUPAC name of octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate (CID 14453131) is octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate.
What is the SMILES notation for octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The canonical SMILES for octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate is CCCCCCCCOC(=O)c1ccc2c(c1)C(=O)C(c1nc3ccccc3cc1O)C2=O.
What is the InChIKey of octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
The InChIKey is ULNWXSHOMDLGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-2-3-4-5-6-9-14-33-27(32)18-12-13-19-20(15-18)26(31)23(25(19)30)24-22(29)16-17-10-7-8-11-21(17)28-24/h7-8,10-13,15-16,23,29H,2-6,9,14H2,1H3.
What are the key properties of octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate?
octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate has a molecular weight of 445.52 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3-hydroxyquinolin-2-yl)-1,3-dioxoindene-5-carboxylate is sourced from PubChem (CID 14453131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).