[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

C34H34NO5+ — CID 142527530

IUPAC[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(CC(=O)Oc2cccc3ccc(C4C(=O)c5ccccc5C4=O)[nH+]c23)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H33NO5/c1-33(2,3)23-16-19(17-24(32(23)39)34(4,5)6)18-27(36)40-26-13-9-10-20-14-15-25(35-29(20)26)28-30(37)21-11-7-8-12-22(21)31(28)38/h7-17,28,39H,18H2,1-6H3/p+1
InChIKeyOCVRBNGQULCKCG-UHFFFAOYSA-O
MW536.65 g/mol
LogP6.27
Rot. Bonds4

About [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate

[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (PubChem CID 142527530) has the molecular formula C34H34NO5+ and a molecular weight of 536.65 g/mol. Its IUPAC name is [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.

Molecular Properties

Compound Name[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
PubChem CID142527530
Molecular FormulaC34H34NO5+
Molecular Weight536.65 g/mol
Exact Mass536.24
IUPAC Name[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
SMILESCC(C)(C)c1cc(CC(=O)Oc2cccc3ccc(C4C(=O)c5ccccc5C4=O)[nH+]c23)cc(C(C)(C)C)c1O
InChIInChI=1S/C34H33NO5/c1-33(2,3)23-16-19(17-24(32(23)39)34(4,5)6)18-27(36)40-26-13-9-10-20-14-15-25(35-29(20)26)28-30(37)21-11-7-8-12-22(21)31(28)38/h7-17,28,39H,18H2,1-6H3/p+1
InChIKeyOCVRBNGQULCKCG-UHFFFAOYSA-O
XLogP6.27
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The IUPAC name of [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate (CID 142527530) is [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate.
What is the SMILES notation for [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The canonical SMILES for [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is CC(C)(C)c1cc(CC(=O)Oc2cccc3ccc(C4C(=O)c5ccccc5C4=O)[nH+]c23)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
The InChIKey is OCVRBNGQULCKCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H33NO5/c1-33(2,3)23-16-19(17-24(32(23)39)34(4,5)6)18-27(36)40-26-13-9-10-20-14-15-25(35-29(20)26)28-30(37)21-11-7-8-12-22(21)31(28)38/h7-17,28,39H,18H2,1-6H3/p+1.
What are the key properties of [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate?
[2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate has a molecular weight of 536.65 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoinden-2-yl)quinolin-1-ium-8-yl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate is sourced from PubChem (CID 142527530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).