[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate

C33H27Cl4NO5 — CID 142527484

IUPAC[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2cccc3ccc(C4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)nc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H27Cl4NO5/c1-32(2,3)16-12-15(13-17(28(16)39)33(4,5)6)31(42)43-19-9-7-8-14-10-11-18(38-27(14)19)20-29(40)21-22(30(20)41)24(35)26(37)25(36)23(21)34/h7-13,20,39H,1-6H3
InChIKeyZAAYFYOSMUBVTP-UHFFFAOYSA-N
MW659.39 g/mol
LogP9.53
Rot. Bonds3

About [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate

[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 142527484) has the molecular formula C33H27Cl4NO5 and a molecular weight of 659.39 g/mol. Its IUPAC name is [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID142527484
Molecular FormulaC33H27Cl4NO5
Molecular Weight659.39 g/mol
Exact Mass657.06
IUPAC Name[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)Oc2cccc3ccc(C4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)nc23)cc(C(C)(C)C)c1O
InChIInChI=1S/C33H27Cl4NO5/c1-32(2,3)16-12-15(13-17(28(16)39)33(4,5)6)31(42)43-19-9-7-8-14-10-11-18(38-27(14)19)20-29(40)21-22(30(20)41)24(35)26(37)25(36)23(21)34/h7-13,20,39H,1-6H3
InChIKeyZAAYFYOSMUBVTP-UHFFFAOYSA-N
XLogP9.53
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.39
LogP ≤ 59.53
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 142527484) is [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate is CC(C)(C)c1cc(C(=O)Oc2cccc3ccc(C4C(=O)c5c(Cl)c(Cl)c(Cl)c(Cl)c5C4=O)nc23)cc(C(C)(C)C)c1O.
What is the InChIKey of [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is ZAAYFYOSMUBVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27Cl4NO5/c1-32(2,3)16-12-15(13-17(28(16)39)33(4,5)6)31(42)43-19-9-7-8-14-10-11-18(38-27(14)19)20-29(40)21-22(30(20)41)24(35)26(37)25(36)23(21)34/h7-13,20,39H,1-6H3.
What are the key properties of [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate?
[2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 659.39 g/mol, XLogP of 9.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5,6,7-tetrachloro-1,3-dioxoinden-2-yl)quinolin-8-yl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 142527484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).