1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

C27H34ClNO — CID 142475297

IUPAC1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H34ClNO/c1-20(2)17-24(18-26(3,4)22-9-11-23(28)12-10-22)29-15-13-27(14-16-29)25-8-6-5-7-21(25)19-30-27/h5-12,17,24H,13-16,18-19H2,1-4H3
InChIKeyCVOSGQBLMHWSCK-UHFFFAOYSA-N
MW424.03 g/mol
LogP6.86
Rot. Bonds5

About 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]

1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 142475297) has the molecular formula C27H34ClNO and a molecular weight of 424.03 g/mol. Its IUPAC name is 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID142475297
Molecular FormulaC27H34ClNO
Molecular Weight424.03 g/mol
Exact Mass423.23
IUPAC Name1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]
SMILESCC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12
InChIInChI=1S/C27H34ClNO/c1-20(2)17-24(18-26(3,4)22-9-11-23(28)12-10-22)29-15-13-27(14-16-29)25-8-6-5-7-21(25)19-30-27/h5-12,17,24H,13-16,18-19H2,1-4H3
InChIKeyCVOSGQBLMHWSCK-UHFFFAOYSA-N
XLogP6.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.03
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] (CID 142475297) is 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is CC(C)=CC(CC(C)(C)c1ccc(Cl)cc1)N1CCC2(CC1)OCc1ccccc12.
What is the InChIKey of 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is CVOSGQBLMHWSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO/c1-20(2)17-24(18-26(3,4)22-9-11-23(28)12-10-22)29-15-13-27(14-16-29)25-8-6-5-7-21(25)19-30-27/h5-12,17,24H,13-16,18-19H2,1-4H3.
What are the key properties of 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine]?
1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 424.03 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]spiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 142475297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).