2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid

C27H17ClO7 — CID 11627279

IUPAC2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid
SMILESO=C(O)CCc1cc2c(-c3ccccc3C(=O)O)c3ccc4cc(=O)c(Cl)cc4c3oc2cc1O
InChIInChI=1S/C27H17ClO7/c28-20-11-18-13(10-22(20)30)5-7-17-25(15-3-1-2-4-16(15)27(33)34)19-9-14(6-8-24(31)32)21(29)12-23(19)35-26(17)18/h1-5,7,9-12,29H,6,8H2,(H,31,32)(H,33,34)
InChIKeyLADJSBZMRKPTHV-UHFFFAOYSA-N
MW488.88 g/mol
LogP5.84
Rot. Bonds5

About 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid

2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid (PubChem CID 11627279) has the molecular formula C27H17ClO7 and a molecular weight of 488.88 g/mol. Its IUPAC name is 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid.

Molecular Properties

Compound Name2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid
PubChem CID11627279
Molecular FormulaC27H17ClO7
Molecular Weight488.88 g/mol
Exact Mass488.07
IUPAC Name2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid
SMILESO=C(O)CCc1cc2c(-c3ccccc3C(=O)O)c3ccc4cc(=O)c(Cl)cc4c3oc2cc1O
InChIInChI=1S/C27H17ClO7/c28-20-11-18-13(10-22(20)30)5-7-17-25(15-3-1-2-4-16(15)27(33)34)19-9-14(6-8-24(31)32)21(29)12-23(19)35-26(17)18/h1-5,7,9-12,29H,6,8H2,(H,31,32)(H,33,34)
InChIKeyLADJSBZMRKPTHV-UHFFFAOYSA-N
XLogP5.84
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.88
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid?
The IUPAC name of 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid (CID 11627279) is 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid.
What is the SMILES notation for 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid?
The canonical SMILES for 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid is O=C(O)CCc1cc2c(-c3ccccc3C(=O)O)c3ccc4cc(=O)c(Cl)cc4c3oc2cc1O.
What is the InChIKey of 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid?
The InChIKey is LADJSBZMRKPTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClO7/c28-20-11-18-13(10-22(20)30)5-7-17-25(15-3-1-2-4-16(15)27(33)34)19-9-14(6-8-24(31)32)21(29)12-23(19)35-26(17)18/h1-5,7,9-12,29H,6,8H2,(H,31,32)(H,33,34).
What are the key properties of 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid?
2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid has a molecular weight of 488.88 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-carboxyethyl)-2-chloro-10-hydroxy-3-oxobenzo[c]xanthen-7-yl]benzoic acid is sourced from PubChem (CID 11627279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).