2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol

C30H28ClNO2 — CID 66631517

IUPAC2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol
SMILESCCCCOC(CO)c1c(C)cc2nc(C#Cc3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO2/c1-3-4-18-34-28(20-33)29-21(2)19-27-26(30(29)23-11-13-24(31)14-12-23)17-16-25(32-27)15-10-22-8-6-5-7-9-22/h5-9,11-14,16-17,19,28,33H,3-4,18,20H2,1-2H3
InChIKeyPYVDRJHSHVLNMB-UHFFFAOYSA-N
MW470.01 g/mol
LogP7.11
Rot. Bonds7

About 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol

2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol (PubChem CID 66631517) has the molecular formula C30H28ClNO2 and a molecular weight of 470.01 g/mol. Its IUPAC name is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol.

Molecular Properties

Compound Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol
PubChem CID66631517
Molecular FormulaC30H28ClNO2
Molecular Weight470.01 g/mol
Exact Mass469.18
IUPAC Name2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol
SMILESCCCCOC(CO)c1c(C)cc2nc(C#Cc3ccccc3)ccc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C30H28ClNO2/c1-3-4-18-34-28(20-33)29-21(2)19-27-26(30(29)23-11-13-24(31)14-12-23)17-16-25(32-27)15-10-22-8-6-5-7-9-22/h5-9,11-14,16-17,19,28,33H,3-4,18,20H2,1-2H3
InChIKeyPYVDRJHSHVLNMB-UHFFFAOYSA-N
XLogP7.11
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol?
The IUPAC name of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol (CID 66631517) is 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol.
What is the SMILES notation for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol?
The canonical SMILES for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol is CCCCOC(CO)c1c(C)cc2nc(C#Cc3ccccc3)ccc2c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol?
The InChIKey is PYVDRJHSHVLNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO2/c1-3-4-18-34-28(20-33)29-21(2)19-27-26(30(29)23-11-13-24(31)14-12-23)17-16-25(32-27)15-10-22-8-6-5-7-9-22/h5-9,11-14,16-17,19,28,33H,3-4,18,20H2,1-2H3.
What are the key properties of 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol?
2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol has a molecular weight of 470.01 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-2-[5-(4-chlorophenyl)-7-methyl-2-(2-phenylethynyl)quinolin-6-yl]ethanol is sourced from PubChem (CID 66631517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).