(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate

C29H26N2O5 — CID 58174002

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/b30-23+
InChIKeyDHAXDNWSNRNAIY-JJKYIXSRSA-N
MW482.54 g/mol
LogP5.27
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate

(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (PubChem CID 58174002) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
PubChem CID58174002
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
SMILESCC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/b30-23+
InChIKeyDHAXDNWSNRNAIY-JJKYIXSRSA-N
XLogP5.27
TPSA89.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate (CID 58174002) is (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is CC/N=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
The InChIKey is DHAXDNWSNRNAIY-JJKYIXSRSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/b30-23+.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate?
(2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate has a molecular weight of 482.54 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate is sourced from PubChem (CID 58174002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).