5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid

C34H30O9 — CID 10745838

IUPAC5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid
SMILESCCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIInChI=1S/C34H30O9/c1-2-20-17-25(21-7-4-3-5-8-21)27(35)19-30(20)42-16-6-15-41-28-13-10-24-32(38)26-18-22(34(39)40)9-12-29(26)43-33(24)23(28)11-14-31(36)37/h3-5,7-10,12-13,17-19,35H,2,6,11,14-16H2,1H3,(H,36,37)(H,39,40)
InChIKeyTXYLRORBUIPAMD-UHFFFAOYSA-N
MW582.61 g/mol
LogP6.44
Rot. Bonds12

About 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid

5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid (PubChem CID 10745838) has the molecular formula C34H30O9 and a molecular weight of 582.61 g/mol. Its IUPAC name is 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid
PubChem CID10745838
Molecular FormulaC34H30O9
Molecular Weight582.61 g/mol
Exact Mass582.19
IUPAC Name5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid
SMILESCCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O
InChIInChI=1S/C34H30O9/c1-2-20-17-25(21-7-4-3-5-8-21)27(35)19-30(20)42-16-6-15-41-28-13-10-24-32(38)26-18-22(34(39)40)9-12-29(26)43-33(24)23(28)11-14-31(36)37/h3-5,7-10,12-13,17-19,35H,2,6,11,14-16H2,1H3,(H,36,37)(H,39,40)
InChIKeyTXYLRORBUIPAMD-UHFFFAOYSA-N
XLogP6.44
TPSA143.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid?
The IUPAC name of 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid (CID 10745838) is 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid.
What is the SMILES notation for 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid?
The canonical SMILES for 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid is CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1CCC(=O)O.
What is the InChIKey of 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid?
The InChIKey is TXYLRORBUIPAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30O9/c1-2-20-17-25(21-7-4-3-5-8-21)27(35)19-30(20)42-16-6-15-41-28-13-10-24-32(38)26-18-22(34(39)40)9-12-29(26)43-33(24)23(28)11-14-31(36)37/h3-5,7-10,12-13,17-19,35H,2,6,11,14-16H2,1H3,(H,36,37)(H,39,40).
What are the key properties of 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid?
5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid has a molecular weight of 582.61 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-carboxyethyl)-6-[3-(2-ethyl-5-hydroxy-4-phenylphenoxy)propoxy]-9-oxoxanthene-2-carboxylic acid is sourced from PubChem (CID 10745838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).