(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate

C44H29NO7 — CID 15505952

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1
InChIInChI=1S/C44H29NO7/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42/h3-17,20-22,49H,18-19H2,1-2H3
InChIKeyGQQBBCAITPMZHZ-UHFFFAOYSA-N
MW683.72 g/mol
LogP8.44
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate (PubChem CID 15505952) has the molecular formula C44H29NO7 and a molecular weight of 683.72 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate
PubChem CID15505952
Molecular FormulaC44H29NO7
Molecular Weight683.72 g/mol
Exact Mass683.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1
InChIInChI=1S/C44H29NO7/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42/h3-17,20-22,49H,18-19H2,1-2H3
InChIKeyGQQBBCAITPMZHZ-UHFFFAOYSA-N
XLogP8.44
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.72
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate (CID 15505952) is (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate is COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2cc3ccc4ccc5ccc6ccc7ccc2c2c7c6c5c4c32)c(OC)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate?
The InChIKey is GQQBBCAITPMZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29NO7/c1-50-30-15-17-32(34(22-30)51-2)44(49,29-5-3-4-28(20-29)43(48)52-45-35(46)18-19-36(45)47)33-21-27-13-12-25-9-7-23-6-8-24-10-11-26-14-16-31(33)42-40(26)38(24)37(23)39(25)41(27)42/h3-17,20-22,49H,18-19H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate has a molecular weight of 683.72 g/mol, XLogP of 8.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[coronen-1-yl-(2,4-dimethoxyphenyl)-hydroxymethyl]benzoate is sourced from PubChem (CID 15505952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).