[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

C47H61ClN2O10 — CID 129214926

IUPAC[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)COc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCC(=O)NCCOCCOCCCCCCCl)cc21
InChIInChI=1S/C47H61ClN2O10/c1-45(2,3)31-57-33-16-19-36-39(29-33)59-40-30-34(58-44(54)46(4,5)6)17-20-37(40)47(36)38-28-32(15-18-35(38)43(53)60-47)42(52)50-22-12-9-10-14-41(51)49-23-25-56-27-26-55-24-13-8-7-11-21-48/h15-20,28-30H,7-14,21-27,31H2,1-6H3,(H,49,51)(H,50,52)
InChIKeySVSLARGLUUUNSI-UHFFFAOYSA-N
MW849.46 g/mol
LogP8.87
Rot. Bonds22

About [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate

[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (PubChem CID 129214926) has the molecular formula C47H61ClN2O10 and a molecular weight of 849.46 g/mol. Its IUPAC name is [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
PubChem CID129214926
Molecular FormulaC47H61ClN2O10
Molecular Weight849.46 g/mol
Exact Mass848.40
IUPAC Name[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)COc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCC(=O)NCCOCCOCCCCCCCl)cc21
InChIInChI=1S/C47H61ClN2O10/c1-45(2,3)31-57-33-16-19-36-39(29-33)59-40-30-34(58-44(54)46(4,5)6)17-20-37(40)47(36)38-28-32(15-18-35(38)43(53)60-47)42(52)50-22-12-9-10-14-41(51)49-23-25-56-27-26-55-24-13-8-7-11-21-48/h15-20,28-30H,7-14,21-27,31H2,1-6H3,(H,49,51)(H,50,52)
InChIKeySVSLARGLUUUNSI-UHFFFAOYSA-N
XLogP8.87
TPSA147.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.46
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate 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 [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate (CID 129214926) is [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is CC(C)(C)COc1ccc2c(c1)Oc1cc(OC(=O)C(C)(C)C)ccc1C21OC(=O)c2ccc(C(=O)NCCCCCC(=O)NCCOCCOCCCCCCCl)cc21.
What is the InChIKey of [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
The InChIKey is SVSLARGLUUUNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H61ClN2O10/c1-45(2,3)31-57-33-16-19-36-39(29-33)59-40-30-34(58-44(54)46(4,5)6)17-20-37(40)47(36)38-28-32(15-18-35(38)43(53)60-47)42(52)50-22-12-9-10-14-41(51)49-23-25-56-27-26-55-24-13-8-7-11-21-48/h15-20,28-30H,7-14,21-27,31H2,1-6H3,(H,49,51)(H,50,52).
What are the key properties of [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate?
[6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate has a molecular weight of 849.46 g/mol, XLogP of 8.87, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-6'-(2,2-dimethylpropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 129214926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).