11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol

C27H34ClNO2 — CID 86299863

IUPAC11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol
SMILESOCCCCCCCCCCCc1ccc2c(Cl)ccc(OCc3ccccc3)c2n1
InChIInChI=1S/C27H34ClNO2/c28-25-18-19-26(31-21-22-13-9-8-10-14-22)27-24(25)17-16-23(29-27)15-11-6-4-2-1-3-5-7-12-20-30/h8-10,13-14,16-19,30H,1-7,11-12,15,20-21H2
InChIKeyIXVFETHYNWFHOK-UHFFFAOYSA-N
MW440.03 g/mol
LogP7.51
Rot. Bonds14

About 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol

11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol (PubChem CID 86299863) has the molecular formula C27H34ClNO2 and a molecular weight of 440.03 g/mol. Its IUPAC name is 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol.

Molecular Properties

Compound Name11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol
PubChem CID86299863
Molecular FormulaC27H34ClNO2
Molecular Weight440.03 g/mol
Exact Mass439.23
IUPAC Name11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol
SMILESOCCCCCCCCCCCc1ccc2c(Cl)ccc(OCc3ccccc3)c2n1
InChIInChI=1S/C27H34ClNO2/c28-25-18-19-26(31-21-22-13-9-8-10-14-22)27-24(25)17-16-23(29-27)15-11-6-4-2-1-3-5-7-12-20-30/h8-10,13-14,16-19,30H,1-7,11-12,15,20-21H2
InChIKeyIXVFETHYNWFHOK-UHFFFAOYSA-N
XLogP7.51
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.03
LogP ≤ 57.51
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 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol?
The IUPAC name of 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol (CID 86299863) is 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol.
What is the SMILES notation for 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol?
The canonical SMILES for 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol is OCCCCCCCCCCCc1ccc2c(Cl)ccc(OCc3ccccc3)c2n1.
What is the InChIKey of 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol?
The InChIKey is IXVFETHYNWFHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClNO2/c28-25-18-19-26(31-21-22-13-9-8-10-14-22)27-24(25)17-16-23(29-27)15-11-6-4-2-1-3-5-7-12-20-30/h8-10,13-14,16-19,30H,1-7,11-12,15,20-21H2.
What are the key properties of 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol?
11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol has a molecular weight of 440.03 g/mol, XLogP of 7.51, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(5-chloro-8-phenylmethoxyquinolin-2-yl)undecan-1-ol is sourced from PubChem (CID 86299863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).