5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C26H19NO9 — CID 58362055

IUPAC5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)C(=O)CCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C26H19NO9/c28-14-4-7-17-21(11-14)36-22-12-15(29)5-8-18(22)23(17)16-6-3-13(10-19(16)25(32)33)24(31)27-9-1-2-20(30)26(34)35/h3-8,10-12,28H,1-2,9H2,(H,27,31)(H,32,33)(H,34,35)
InChIKeyDRHZZNSMRDBVDF-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.13
Rot. Bonds8

About 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 58362055) has the molecular formula C26H19NO9 and a molecular weight of 489.44 g/mol. Its IUPAC name is 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID58362055
Molecular FormulaC26H19NO9
Molecular Weight489.44 g/mol
Exact Mass489.11
IUPAC Name5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESO=C(O)C(=O)CCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C26H19NO9/c28-14-4-7-17-21(11-14)36-22-12-15(29)5-8-18(22)23(17)16-6-3-13(10-19(16)25(32)33)24(31)27-9-1-2-20(30)26(34)35/h3-8,10-12,28H,1-2,9H2,(H,27,31)(H,32,33)(H,34,35)
InChIKeyDRHZZNSMRDBVDF-UHFFFAOYSA-N
XLogP3.13
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
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
5-[[6-[(4-formamidophenyl)methylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 144746725
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-[2-(4-ethyltriazol-1-yl)ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88589301
[9-[2-carboxy-4-[5-[[4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]pentylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 89003496
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-[4-(5-methyl-6-oxo-1H-pyridin-3-yl)but-2-ynylamino]-6-oxohexyl]carbamoyl]benzoic acid
CID 102403956
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-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290907
5-[(1-ethyltriazol-4-yl)methylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 88571757
5-[2-[2-[3-[[1-amino-6-(methylamino)-1-oxohexan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 153290906

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 58362055) is 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is O=C(O)C(=O)CCCNC(=O)c1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is DRHZZNSMRDBVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO9/c28-14-4-7-17-21(11-14)36-22-12-15(29)5-8-18(22)23(17)16-6-3-13(10-19(16)25(32)33)24(31)27-9-1-2-20(30)26(34)35/h3-8,10-12,28H,1-2,9H2,(H,27,31)(H,32,33)(H,34,35).
What are the key properties of 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 489.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 58362055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).