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

C29H33NO2 — CID 22566506

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C29H33NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-9,11-12,14-17,19-21,30H,10,13,18H2,1-4H3
InChIKeyLQSQZDKLBRTUSD-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.99
Rot. Bonds8

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

6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline (PubChem CID 22566506) has the molecular formula C29H33NO2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline
PubChem CID22566506
Molecular FormulaC29H33NO2
Molecular Weight427.59 g/mol
Exact Mass427.25
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline
SMILESCOc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2
InChIInChI=1S/C29H33NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-9,11-12,14-17,19-21,30H,10,13,18H2,1-4H3
InChIKeyLQSQZDKLBRTUSD-UHFFFAOYSA-N
XLogP6.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-phenylpropoxy)ethyl]-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline (CID 22566506) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline is COc1ccccc1-c1ccc2c(c1)C(C(C)OCCCc1ccccc1)=CC(C)(C)N2.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline?
The InChIKey is LQSQZDKLBRTUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO2/c1-21(32-18-10-13-22-11-6-5-7-12-22)26-20-29(2,3)30-27-17-16-23(19-25(26)27)24-14-8-9-15-28(24)31-4/h5-9,11-12,14-17,19-21,30H,10,13,18H2,1-4H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-[1-(3-phenylpropoxy)ethyl]-1H-quinoline has a molecular weight of 427.59 g/mol, XLogP of 6.99, 8 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-phenylpropoxy)ethyl]-1H-quinoline is sourced from PubChem (CID 22566506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).