2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid

C34H36ClN3O3 — CID 22035395

IUPAC2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(-c3ccccc3C(=O)O)c1C2Nc1ccccc1Cl
InChIInChI=1S/C34H36ClN3O3/c1-5-37(6-2)22-17-18-26-30(20-22)41-31-21-23(38(7-3)8-4)19-27(24-13-9-10-14-25(24)34(39)40)32(31)33(26)36-29-16-12-11-15-28(29)35/h9-21,33,36H,5-8H2,1-4H3,(H,39,40)
InChIKeyOKJNNGVSDGFUBM-UHFFFAOYSA-N
MW570.13 g/mol
LogP8.70
Rot. Bonds10

About 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid

2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid (PubChem CID 22035395) has the molecular formula C34H36ClN3O3 and a molecular weight of 570.13 g/mol. Its IUPAC name is 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid
PubChem CID22035395
Molecular FormulaC34H36ClN3O3
Molecular Weight570.13 g/mol
Exact Mass569.24
IUPAC Name2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(-c3ccccc3C(=O)O)c1C2Nc1ccccc1Cl
InChIInChI=1S/C34H36ClN3O3/c1-5-37(6-2)22-17-18-26-30(20-22)41-31-21-23(38(7-3)8-4)19-27(24-13-9-10-14-25(24)34(39)40)32(31)33(26)36-29-16-12-11-15-28(29)35/h9-21,33,36H,5-8H2,1-4H3,(H,39,40)
InChIKeyOKJNNGVSDGFUBM-UHFFFAOYSA-N
XLogP8.70
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.13
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid?
The IUPAC name of 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid (CID 22035395) is 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid.
What is the SMILES notation for 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid?
The canonical SMILES for 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)cc(-c3ccccc3C(=O)O)c1C2Nc1ccccc1Cl.
What is the InChIKey of 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid?
The InChIKey is OKJNNGVSDGFUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClN3O3/c1-5-37(6-2)22-17-18-26-30(20-22)41-31-21-23(38(7-3)8-4)19-27(24-13-9-10-14-25(24)34(39)40)32(31)33(26)36-29-16-12-11-15-28(29)35/h9-21,33,36H,5-8H2,1-4H3,(H,39,40).
What are the key properties of 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid?
2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid has a molecular weight of 570.13 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-chloroanilino)-3,6-bis(diethylamino)-9H-xanthen-1-yl]benzoic acid is sourced from PubChem (CID 22035395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).