5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid

C50H32N2O18 — CID 146681267

IUPAC5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid
SMILESC=CC(=CC(=CC(=O)O)c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C25H15NO9.C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30;1-2-13(25(33)35-26-21(29)7-8-22(26)30)9-14(10-23(31)32)24-17-5-3-15(27)11-19(17)34-20-12-16(28)4-6-18(20)24/h1-6,9-11,27H,7-8H2,(H,31,32);2-6,9-12,27H,1,7-8H2,(H,31,32)
InChIKeyLGNIKJNPAUVSSM-UHFFFAOYSA-N
MW948.80 g/mol
LogP5.98
Rot. Bonds10

About 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid

5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid (PubChem CID 146681267) has the molecular formula C50H32N2O18 and a molecular weight of 948.80 g/mol. Its IUPAC name is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid
PubChem CID146681267
Molecular FormulaC50H32N2O18
Molecular Weight948.80 g/mol
Exact Mass948.17
IUPAC Name5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid
SMILESC=CC(=CC(=CC(=O)O)c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C25H15NO9.C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30;1-2-13(25(33)35-26-21(29)7-8-22(26)30)9-14(10-23(31)32)24-17-5-3-15(27)11-19(17)34-20-12-16(28)4-6-18(20)24/h1-6,9-11,27H,7-8H2,(H,31,32);2-6,9-12,27H,1,7-8H2,(H,31,32)
InChIKeyLGNIKJNPAUVSSM-UHFFFAOYSA-N
XLogP5.98
TPSA302.84 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.80
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid with MolForge

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Related Compounds

2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 91827751
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxoxanthen-9-yl)benzoic acid
CID 172641401
5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 86291510
5-(4,5-dioxopentylcarbamoyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;(2,5-dioxopyrrolidin-1-yl) 2-oxoacetate;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;oxaldehydic acid;dihydrate
CID 158491843
5-[[3,5-bis(bromomethyl)phenyl]methoxycarbonyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 102160110
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
CID 101053917
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
5-[2-[[2-[[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]sulfanylacetyl]amino]-2-phosphonoacetyl]amino]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89146336
2-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-6-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 101249851
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid?
The IUPAC name of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid (CID 146681267) is 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid is C=CC(=CC(=CC(=O)O)c1c2ccc(=O)cc-2oc2cc(O)ccc12)C(=O)ON1C(=O)CCC1=O.O=C(ON1C(=O)CCC1=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid?
The InChIKey is LGNIKJNPAUVSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15NO9.C25H17NO9/c27-13-2-5-16-19(10-13)34-20-11-14(28)3-6-17(20)23(16)15-4-1-12(9-18(15)24(31)32)25(33)35-26-21(29)7-8-22(26)30;1-2-13(25(33)35-26-21(29)7-8-22(26)30)9-14(10-23(31)32)24-17-5-3-15(27)11-19(17)34-20-12-16(28)4-6-18(20)24/h1-6,9-11,27H,7-8H2,(H,31,32);2-6,9-12,27H,1,7-8H2,(H,31,32).
What are the key properties of 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid?
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid has a molecular weight of 948.80 g/mol, XLogP of 5.98, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3-(3-hydroxy-6-oxoxanthen-9-yl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 146681267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).