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

C40H29NO7 — CID 15505951

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)c1
InChIInChI=1S/C40H29NO7/c1-46-26-15-17-33(34(22-26)47-2)40(45,25-10-3-9-24(21-25)39(44)48-41-35(42)19-20-36(41)43)32-18-16-30-28-12-5-8-23-7-4-11-27(37(23)28)29-13-6-14-31(32)38(29)30/h3-18,21-22,45H,19-20H2,1-2H3
InChIKeyHIMIKKNZXIFKBA-UHFFFAOYSA-N
MW635.67 g/mol
LogP7.26
Rot. Bonds7

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

(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate (PubChem CID 15505951) has the molecular formula C40H29NO7 and a molecular weight of 635.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate
PubChem CID15505951
Molecular FormulaC40H29NO7
Molecular Weight635.67 g/mol
Exact Mass635.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate
SMILESCOc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)c1
InChIInChI=1S/C40H29NO7/c1-46-26-15-17-33(34(22-26)47-2)40(45,25-10-3-9-24(21-25)39(44)48-41-35(42)19-20-36(41)43)32-18-16-30-28-12-5-8-23-7-4-11-27(37(23)28)29-13-6-14-31(32)38(29)30/h3-18,21-22,45H,19-20H2,1-2H3
InChIKeyHIMIKKNZXIFKBA-UHFFFAOYSA-N
XLogP7.26
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.67
LogP ≤ 57.26
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-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate (CID 15505951) is (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate is COc1ccc(C(O)(c2cccc(C(=O)ON3C(=O)CCC3=O)c2)c2ccc3c4cccc5cccc(c6cccc2c63)c54)c(OC)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate?
The InChIKey is HIMIKKNZXIFKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO7/c1-46-26-15-17-33(34(22-26)47-2)40(45,25-10-3-9-24(21-25)39(44)48-41-35(42)19-20-36(41)43)32-18-16-30-28-12-5-8-23-7-4-11-27(37(23)28)29-13-6-14-31(32)38(29)30/h3-18,21-22,45H,19-20H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate?
(2,5-dioxopyrrolidin-1-yl) 3-[(2,4-dimethoxyphenyl)-hydroxy-perylen-3-ylmethyl]benzoate has a molecular weight of 635.67 g/mol, XLogP of 7.26, 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-perylen-3-ylmethyl]benzoate is sourced from PubChem (CID 15505951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).