6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline

C25H31NO2 — CID 10474749

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCC=C(C)C)=CC(C)(C)N2
InChIInChI=1S/C25H31NO2/c1-17(2)13-14-28-18(3)22-16-25(4,5)26-23-12-11-19(15-21(22)23)20-9-7-8-10-24(20)27-6/h7-13,15-16,18,26H,14H2,1-6H3
InChIKeyDQALECYZLFPXOQ-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.32
Rot. Bonds6

About 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline

6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline (PubChem CID 10474749) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline
PubChem CID10474749
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCC=C(C)C)=CC(C)(C)N2
InChIInChI=1S/C25H31NO2/c1-17(2)13-14-28-18(3)22-16-25(4,5)26-23-12-11-19(15-21(22)23)20-9-7-8-10-24(20)27-6/h7-13,15-16,18,26H,14H2,1-6H3
InChIKeyDQALECYZLFPXOQ-UHFFFAOYSA-N
XLogP6.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline (CID 10474749) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(C(C)OCC=C(C)C)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline?
The InChIKey is DQALECYZLFPXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-17(2)13-14-28-18(3)22-16-25(4,5)26-23-12-11-19(15-21(22)23)20-9-7-8-10-24(20)27-6/h7-13,15-16,18,26H,14H2,1-6H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline has a molecular weight of 377.53 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-methylbut-2-enoxy)ethyl]-1H-quinoline is sourced from PubChem (CID 10474749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).