2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid

C30H28O7 — CID 167576268

IUPAC2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
SMILESCCC(=O)CCCCCCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C30H28O7/c1-2-19(31)7-5-3-4-6-8-26(34)18-9-12-22(30(35)36)25(15-18)29-23-13-10-20(32)16-27(23)37-28-17-21(33)11-14-24(28)29/h9-17,32H,2-8H2,1H3,(H,35,36)
InChIKeyGOQQLCQVLWZBEI-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.47
Rot. Bonds11

About 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid

2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid (PubChem CID 167576268) has the molecular formula C30H28O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
PubChem CID167576268
Molecular FormulaC30H28O7
Molecular Weight500.55 g/mol
Exact Mass500.18
IUPAC Name2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid
SMILESCCC(=O)CCCCCCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C30H28O7/c1-2-19(31)7-5-3-4-6-8-26(34)18-9-12-22(30(35)36)25(15-18)29-23-13-10-20(32)16-27(23)37-28-17-21(33)11-14-24(28)29/h9-17,32H,2-8H2,1H3,(H,35,36)
InChIKeyGOQQLCQVLWZBEI-UHFFFAOYSA-N
XLogP6.47
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
5-[4-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 159496593
4-[5-[2-[2-[8-(3-amino-4-formylphenoxy)-5-oxooctoxy]ethoxy]ethoxy]pentanoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58481152
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
4-cyano-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89434481
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(methanethioylamino)benzoic acid
CID 156714542
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
[9-(2,5-dicarboxyphenyl)-6-oxoxanthen-3-yl]azanium chloride
CID 135955112

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid (CID 167576268) is 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid is CCC(=O)CCCCCCC(=O)c1ccc(C(=O)O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid?
The InChIKey is GOQQLCQVLWZBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O7/c1-2-19(31)7-5-3-4-6-8-26(34)18-9-12-22(30(35)36)25(15-18)29-23-13-10-20(32)16-27(23)37-28-17-21(33)11-14-24(28)29/h9-17,32H,2-8H2,1H3,(H,35,36).
What are the key properties of 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid?
2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid has a molecular weight of 500.55 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(8-oxodecanoyl)benzoic acid is sourced from PubChem (CID 167576268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).