(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate

C36H27NO7 — CID 15505946

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-16,19-20,41H,17-18H2,1-2H3
InChIKeyFYNHSBLRRMHJDR-UHFFFAOYSA-N
MW585.61 g/mol
LogP6.11
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate

(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate (PubChem CID 15505946) has the molecular formula C36H27NO7 and a molecular weight of 585.61 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
PubChem CID15505946
Molecular FormulaC36H27NO7
Molecular Weight585.61 g/mol
Exact Mass585.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1
InChIInChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-16,19-20,41H,17-18H2,1-2H3
InChIKeyFYNHSBLRRMHJDR-UHFFFAOYSA-N
XLogP6.11
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate (CID 15505946) is (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate is COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3ccc4cccc5ccc2c3c45)c(OC)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
The InChIKey is FYNHSBLRRMHJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NO7/c1-42-26-13-16-29(30(20-26)43-2)36(41,25-8-4-7-24(19-25)35(40)44-37-31(38)17-18-32(37)39)28-15-12-23-10-9-21-5-3-6-22-11-14-27(28)34(23)33(21)22/h3-16,19-20,41H,17-18H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate has a molecular weight of 585.61 g/mol, XLogP of 6.11, 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-[(2,4-dimethoxyphenyl)-hydroxy-pyren-1-ylmethyl]benzoate is sourced from PubChem (CID 15505946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).