6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline

C29H31NO2 — CID 10048063

IUPAC6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline
SMILESC=CCOC(Cc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C29H31NO2/c1-5-17-32-28(18-21-11-7-6-8-12-21)25-20-29(2,3)30-26-16-15-22(19-24(25)26)23-13-9-10-14-27(23)31-4/h5-16,19-20,28,30H,1,17-18H2,2-4H3
InChIKeyLXTIFZGYEFYLBT-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.76
Rot. Bonds8

About 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline

6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline (PubChem CID 10048063) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline
PubChem CID10048063
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline
SMILESC=CCOC(Cc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21
InChIInChI=1S/C29H31NO2/c1-5-17-32-28(18-21-11-7-6-8-12-21)25-20-29(2,3)30-26-16-15-22(19-24(25)26)23-13-9-10-14-27(23)31-4/h5-16,19-20,28,30H,1,17-18H2,2-4H3
InChIKeyLXTIFZGYEFYLBT-UHFFFAOYSA-N
XLogP6.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.76
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-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline?
The IUPAC name of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline (CID 10048063) is 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline?
The canonical SMILES for 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline is C=CCOC(Cc1ccccc1)C1=CC(C)(C)Nc2ccc(-c3ccccc3OC)cc21.
What is the InChIKey of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline?
The InChIKey is LXTIFZGYEFYLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-5-17-32-28(18-21-11-7-6-8-12-21)25-20-29(2,3)30-26-16-15-22(19-24(25)26)23-13-9-10-14-27(23)31-4/h5-16,19-20,28,30H,1,17-18H2,2-4H3.
What are the key properties of 6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline?
6-(2-methoxyphenyl)-2,2-dimethyl-4-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline has a molecular weight of 425.57 g/mol, XLogP of 6.76, 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-(2-phenyl-1-prop-2-enoxyethyl)-1H-quinoline is sourced from PubChem (CID 10048063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).