2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

C20H12Cl2O5 — CID 14598431

IUPAC2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C20H12Cl2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,19,23-24H,(H,25,26)
InChIKeyXDFNWJDGWJVGGN-UHFFFAOYSA-N
MW403.22 g/mol
LogP5.39
Rot. Bonds2

About 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (PubChem CID 14598431) has the molecular formula C20H12Cl2O5 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
PubChem CID14598431
Molecular FormulaC20H12Cl2O5
Molecular Weight403.22 g/mol
Exact Mass402.01
IUPAC Name2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
SMILESO=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C20H12Cl2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,19,23-24H,(H,25,26)
InChIKeyXDFNWJDGWJVGGN-UHFFFAOYSA-N
XLogP5.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.22
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The IUPAC name of 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid (CID 14598431) is 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is O=C(O)c1ccccc1C1c2cc(Cl)c(O)cc2Oc2cc(O)c(Cl)cc21.
What is the InChIKey of 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
The InChIKey is XDFNWJDGWJVGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2O5/c21-13-5-11-17(7-15(13)23)27-18-8-16(24)14(22)6-12(18)19(11)9-3-1-2-4-10(9)20(25)26/h1-8,19,23-24H,(H,25,26).
What are the key properties of 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid?
2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid has a molecular weight of 403.22 g/mol, XLogP of 5.39, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 14598431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).