5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid

C27H19NO7 — CID 20716863

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C(=O)O
InChIInChI=1S/C27H19NO7/c1-14-3-6-18-21(11-14)34-22-12-15(2)4-7-19(22)25(18)17-8-5-16(13-20(17)26(31)32)27(33)35-28-23(29)9-10-24(28)30/h3-8,11-13H,1,9-10H2,2H3,(H,31,32)
InChIKeyMJKQEWHPNSKNEQ-UHFFFAOYSA-N
MW469.45 g/mol
LogP2.68
Rot. Bonds4

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid (PubChem CID 20716863) has the molecular formula C27H19NO7 and a molecular weight of 469.45 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid
PubChem CID20716863
Molecular FormulaC27H19NO7
Molecular Weight469.45 g/mol
Exact Mass469.12
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid
SMILESC=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C(=O)O
InChIInChI=1S/C27H19NO7/c1-14-3-6-18-21(11-14)34-22-12-15(2)4-7-19(22)25(18)17-8-5-16(13-20(17)26(31)32)27(33)35-28-23(29)9-10-24(28)30/h3-8,11-13H,1,9-10H2,2H3,(H,31,32)
InChIKeyMJKQEWHPNSKNEQ-UHFFFAOYSA-N
XLogP2.68
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid (CID 20716863) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid is C=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccc(C(=O)ON2C(=O)CCC2=O)cc1C(=O)O.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid?
The InChIKey is MJKQEWHPNSKNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19NO7/c1-14-3-6-18-21(11-14)34-22-12-15(2)4-7-19(22)25(18)17-8-5-16(13-20(17)26(31)32)27(33)35-28-23(29)9-10-24(28)30/h3-8,11-13H,1,9-10H2,2H3,(H,31,32).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid has a molecular weight of 469.45 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid is sourced from PubChem (CID 20716863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).