1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane

C24H31Cl2NO — CID 144539753

IUPAC1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane
SMILESCC.CC(CCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H25Cl2NO.C2H6/c1-16(6-7-17-8-9-20(23)21(24)14-17)25-12-10-22(11-13-25)19-5-3-2-4-18(19)15-26-22;1-2/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3;1-2H3
InChIKeyRHYOHOSMXVAPIW-UHFFFAOYSA-N
MW420.42 g/mol
LogP6.86
Rot. Bonds4

About 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane

1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane (PubChem CID 144539753) has the molecular formula C24H31Cl2NO and a molecular weight of 420.42 g/mol. Its IUPAC name is 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane.

Molecular Properties

Compound Name1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane
PubChem CID144539753
Molecular FormulaC24H31Cl2NO
Molecular Weight420.42 g/mol
Exact Mass419.18
IUPAC Name1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane
SMILESCC.CC(CCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C22H25Cl2NO.C2H6/c1-16(6-7-17-8-9-20(23)21(24)14-17)25-12-10-22(11-13-25)19-5-3-2-4-18(19)15-26-22;1-2/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3;1-2H3
InChIKeyRHYOHOSMXVAPIW-UHFFFAOYSA-N
XLogP6.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane 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 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane?
The IUPAC name of 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane (CID 144539753) is 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane.
What is the SMILES notation for 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane?
The canonical SMILES for 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane is CC.CC(CCc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane?
The InChIKey is RHYOHOSMXVAPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO.C2H6/c1-16(6-7-17-8-9-20(23)21(24)14-17)25-12-10-22(11-13-25)19-5-3-2-4-18(19)15-26-22;1-2/h2-5,8-9,14,16H,6-7,10-13,15H2,1H3;1-2H3.
What are the key properties of 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane?
1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane has a molecular weight of 420.42 g/mol, XLogP of 6.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-(3,4-dichlorophenyl)butan-2-yl]spiro[1H-2-benzofuran-3,4'-piperidine];ethane is sourced from PubChem (CID 144539753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).