2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol

C24H34ClNO2 — CID 139379182

IUPAC2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol
SMILESC=C(CO)CC1CCC2(CC1)CCN(c1cc(Cl)cc3c1OC(C)(C)C3)CC2
InChIInChI=1S/C24H34ClNO2/c1-17(16-27)12-18-4-6-24(7-5-18)8-10-26(11-9-24)21-14-20(25)13-19-15-23(2,3)28-22(19)21/h13-14,18,27H,1,4-12,15-16H2,2-3H3
InChIKeyMLTZNOWNNIZXSV-UHFFFAOYSA-N
MW403.99 g/mol
LogP5.77
Rot. Bonds4

About 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol

2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol (PubChem CID 139379182) has the molecular formula C24H34ClNO2 and a molecular weight of 403.99 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol.

Molecular Properties

Compound Name2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol
PubChem CID139379182
Molecular FormulaC24H34ClNO2
Molecular Weight403.99 g/mol
Exact Mass403.23
IUPAC Name2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol
SMILESC=C(CO)CC1CCC2(CC1)CCN(c1cc(Cl)cc3c1OC(C)(C)C3)CC2
InChIInChI=1S/C24H34ClNO2/c1-17(16-27)12-18-4-6-24(7-5-18)8-10-26(11-9-24)21-14-20(25)13-19-15-23(2,3)28-22(19)21/h13-14,18,27H,1,4-12,15-16H2,2-3H3
InChIKeyMLTZNOWNNIZXSV-UHFFFAOYSA-N
XLogP5.77
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.99
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol 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-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol?
The IUPAC name of 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol (CID 139379182) is 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol.
What is the SMILES notation for 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol?
The canonical SMILES for 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol is C=C(CO)CC1CCC2(CC1)CCN(c1cc(Cl)cc3c1OC(C)(C)C3)CC2.
What is the InChIKey of 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol?
The InChIKey is MLTZNOWNNIZXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClNO2/c1-17(16-27)12-18-4-6-24(7-5-18)8-10-26(11-9-24)21-14-20(25)13-19-15-23(2,3)28-22(19)21/h13-14,18,27H,1,4-12,15-16H2,2-3H3.
What are the key properties of 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol?
2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol has a molecular weight of 403.99 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-3-azaspiro[5.5]undecan-9-yl]methyl]prop-2-en-1-ol is sourced from PubChem (CID 139379182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).