2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline

C21H28ClNO3 — CID 54212999

IUPAC2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline
SMILESClc1ccc2c(OCCCCCCCOC3CCCCO3)cccc2n1
InChIInChI=1S/C21H28ClNO3/c22-20-13-12-17-18(23-20)9-8-10-19(17)24-14-5-2-1-3-6-15-25-21-11-4-7-16-26-21/h8-10,12-13,21H,1-7,11,14-16H2
InChIKeyPXFTWIJRKPLHEX-UHFFFAOYSA-N
MW377.91 g/mol
LogP5.76
Rot. Bonds10

About 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline

2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline (PubChem CID 54212999) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline.

Molecular Properties

Compound Name2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline
PubChem CID54212999
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline
SMILESClc1ccc2c(OCCCCCCCOC3CCCCO3)cccc2n1
InChIInChI=1S/C21H28ClNO3/c22-20-13-12-17-18(23-20)9-8-10-19(17)24-14-5-2-1-3-6-15-25-21-11-4-7-16-26-21/h8-10,12-13,21H,1-7,11,14-16H2
InChIKeyPXFTWIJRKPLHEX-UHFFFAOYSA-N
XLogP5.76
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.91
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline?
The IUPAC name of 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline (CID 54212999) is 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline.
What is the SMILES notation for 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline?
The canonical SMILES for 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline is Clc1ccc2c(OCCCCCCCOC3CCCCO3)cccc2n1.
What is the InChIKey of 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline?
The InChIKey is PXFTWIJRKPLHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c22-20-13-12-17-18(23-20)9-8-10-19(17)24-14-5-2-1-3-6-15-25-21-11-4-7-16-26-21/h8-10,12-13,21H,1-7,11,14-16H2.
What are the key properties of 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline?
2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline has a molecular weight of 377.91 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[7-(oxan-2-yloxy)heptoxy]quinoline is sourced from PubChem (CID 54212999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).