2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline

C27H24ClNO3 — CID 67026316

IUPAC2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline
SMILESClc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H24ClNO3/c28-21-11-15-26(32-27-7-3-4-16-30-27)24(17-21)19-9-13-23(14-10-19)31-18-22-12-8-20-5-1-2-6-25(20)29-22/h1-2,5-6,8-15,17,27H,3-4,7,16,18H2
InChIKeyUGRDPKILTQKVIF-UHFFFAOYSA-N
MW445.95 g/mol
LogP7.04
Rot. Bonds6

About 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline

2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline (PubChem CID 67026316) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline.

Molecular Properties

Compound Name2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline
PubChem CID67026316
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline
SMILESClc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1
InChIInChI=1S/C27H24ClNO3/c28-21-11-15-26(32-27-7-3-4-16-30-27)24(17-21)19-9-13-23(14-10-19)31-18-22-12-8-20-5-1-2-6-25(20)29-22/h1-2,5-6,8-15,17,27H,3-4,7,16,18H2
InChIKeyUGRDPKILTQKVIF-UHFFFAOYSA-N
XLogP7.04
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline?
The IUPAC name of 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline (CID 67026316) is 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline.
What is the SMILES notation for 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline?
The canonical SMILES for 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline is Clc1ccc(OC2CCCCO2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)c1.
What is the InChIKey of 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline?
The InChIKey is UGRDPKILTQKVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO3/c28-21-11-15-26(32-27-7-3-4-16-30-27)24(17-21)19-9-13-23(14-10-19)31-18-22-12-8-20-5-1-2-6-25(20)29-22/h1-2,5-6,8-15,17,27H,3-4,7,16,18H2.
What are the key properties of 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline?
2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline has a molecular weight of 445.95 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-chloro-2-(oxan-2-yloxy)phenyl]phenoxy]methyl]quinoline is sourced from PubChem (CID 67026316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).