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

C36H37NO5 — CID 142527319

IUPAC[2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCc1cccc2c1C(=O)C(c1ccc3cccc(OC(=O)CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c3n1)C2=O
InChIInChI=1S/C36H37NO5/c1-20-10-8-12-23-29(20)34(41)30(32(23)39)26-16-15-22-11-9-13-27(31(22)37-26)42-28(38)17-14-21-18-24(35(2,3)4)33(40)25(19-21)36(5,6)7/h8-13,15-16,18-19,30,40H,14,17H2,1-7H3
InChIKeyLPFQEALLAJUTAG-UHFFFAOYSA-N
MW563.69 g/mol
LogP7.54
Rot. Bonds5

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

[2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 142527319) has the molecular formula C36H37NO5 and a molecular weight of 563.69 g/mol. Its IUPAC name is [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID142527319
Molecular FormulaC36H37NO5
Molecular Weight563.69 g/mol
Exact Mass563.27
IUPAC Name[2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCc1cccc2c1C(=O)C(c1ccc3cccc(OC(=O)CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c3n1)C2=O
InChIInChI=1S/C36H37NO5/c1-20-10-8-12-23-29(20)34(41)30(32(23)39)26-16-15-22-11-9-13-27(31(22)37-26)42-28(38)17-14-21-18-24(35(2,3)4)33(40)25(19-21)36(5,6)7/h8-13,15-16,18-19,30,40H,14,17H2,1-7H3
InChIKeyLPFQEALLAJUTAG-UHFFFAOYSA-N
XLogP7.54
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 57.54
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': '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-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 142527319) is [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is Cc1cccc2c1C(=O)C(c1ccc3cccc(OC(=O)CCc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c3n1)C2=O.
What is the InChIKey of [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is LPFQEALLAJUTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO5/c1-20-10-8-12-23-29(20)34(41)30(32(23)39)26-16-15-22-11-9-13-27(31(22)37-26)42-28(38)17-14-21-18-24(35(2,3)4)33(40)25(19-21)36(5,6)7/h8-13,15-16,18-19,30,40H,14,17H2,1-7H3.
What are the key properties of [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
[2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 563.69 g/mol, XLogP of 7.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-1,3-dioxoinden-2-yl)quinolin-8-yl] 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 142527319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).