2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid

C32H27ClN2O5 — CID 21493577

IUPAC2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccc(Nc3ccccc3C(=O)O)cc21
InChIInChI=1S/C32H27ClN2O5/c1-4-35(5-2)20-11-13-23-29(16-20)39-28-14-18(3)26(33)17-25(28)32(23)24-15-19(10-12-21(24)31(38)40-32)34-27-9-7-6-8-22(27)30(36)37/h6-17,34H,4-5H2,1-3H3,(H,36,37)
InChIKeyCBADNOVFZFLRTK-UHFFFAOYSA-N
MW555.03 g/mol
LogP7.50
Rot. Bonds6

About 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid

2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid (PubChem CID 21493577) has the molecular formula C32H27ClN2O5 and a molecular weight of 555.03 g/mol. Its IUPAC name is 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid
PubChem CID21493577
Molecular FormulaC32H27ClN2O5
Molecular Weight555.03 g/mol
Exact Mass554.16
IUPAC Name2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccc(Nc3ccccc3C(=O)O)cc21
InChIInChI=1S/C32H27ClN2O5/c1-4-35(5-2)20-11-13-23-29(16-20)39-28-14-18(3)26(33)17-25(28)32(23)24-15-19(10-12-21(24)31(38)40-32)34-27-9-7-6-8-22(27)30(36)37/h6-17,34H,4-5H2,1-3H3,(H,36,37)
InChIKeyCBADNOVFZFLRTK-UHFFFAOYSA-N
XLogP7.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.03
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid (CID 21493577) is 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid is CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Cl)cc1C21OC(=O)c2ccc(Nc3ccccc3C(=O)O)cc21.
What is the InChIKey of 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid?
The InChIKey is CBADNOVFZFLRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN2O5/c1-4-35(5-2)20-11-13-23-29(16-20)39-28-14-18(3)26(33)17-25(28)32(23)24-15-19(10-12-21(24)31(38)40-32)34-27-9-7-6-8-22(27)30(36)37/h6-17,34H,4-5H2,1-3H3,(H,36,37).
What are the key properties of 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid?
2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid has a molecular weight of 555.03 g/mol, XLogP of 7.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2'-chloro-6'-(diethylamino)-3'-methyl-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]benzoic acid is sourced from PubChem (CID 21493577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).