6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline

C25H33NO2 — CID 142866248

IUPAC6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline
SMILESCC/C=C/COC(C)C1=CC(C)(C)Nc2ccc(C3=C(OC)CCC=C3)cc21
InChIInChI=1S/C25H33NO2/c1-6-7-10-15-28-18(2)22-17-25(3,4)26-23-14-13-19(16-21(22)23)20-11-8-9-12-24(20)27-5/h7-8,10-11,13-14,16-18,26H,6,9,12,15H2,1-5H3/b10-7+
InChIKeyJXRRHLPFPDIUOE-JXMROGBWSA-N
MW379.54 g/mol
LogP6.35
Rot. Bonds7

About 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline

6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline (PubChem CID 142866248) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline
PubChem CID142866248
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline
SMILESCC/C=C/COC(C)C1=CC(C)(C)Nc2ccc(C3=C(OC)CCC=C3)cc21
InChIInChI=1S/C25H33NO2/c1-6-7-10-15-28-18(2)22-17-25(3,4)26-23-14-13-19(16-21(22)23)20-11-8-9-12-24(20)27-5/h7-8,10-11,13-14,16-18,26H,6,9,12,15H2,1-5H3/b10-7+
InChIKeyJXRRHLPFPDIUOE-JXMROGBWSA-N
XLogP6.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline 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-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline?
The IUPAC name of 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline (CID 142866248) is 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline.
What is the SMILES notation for 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline?
The canonical SMILES for 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline is CC/C=C/COC(C)C1=CC(C)(C)Nc2ccc(C3=C(OC)CCC=C3)cc21.
What is the InChIKey of 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline?
The InChIKey is JXRRHLPFPDIUOE-JXMROGBWSA-N. The full InChI is InChI=1S/C25H33NO2/c1-6-7-10-15-28-18(2)22-17-25(3,4)26-23-14-13-19(16-21(22)23)20-11-8-9-12-24(20)27-5/h7-8,10-11,13-14,16-18,26H,6,9,12,15H2,1-5H3/b10-7+.
What are the key properties of 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline?
6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline has a molecular weight of 379.54 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxycyclohexa-1,5-dien-1-yl)-2,2-dimethyl-4-[1-[(E)-pent-2-enoxy]ethyl]-1H-quinoline is sourced from PubChem (CID 142866248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).