4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane

C19H21ClO3 — CID 145466790

IUPAC4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
SMILESCC1(COc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H21ClO3/c1-19(10-12-21-13-11-19)14-22-16-6-8-18(9-7-16)23-17-4-2-15(20)3-5-17/h2-9H,10-14H2,1H3
InChIKeyHDCDRXFBUOTFEP-UHFFFAOYSA-N
MW332.83 g/mol
LogP5.33
Rot. Bonds5

About 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane

4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane (PubChem CID 145466790) has the molecular formula C19H21ClO3 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane.

Molecular Properties

Compound Name4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
PubChem CID145466790
Molecular FormulaC19H21ClO3
Molecular Weight332.83 g/mol
Exact Mass332.12
IUPAC Name4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane
SMILESCC1(COc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIInChI=1S/C19H21ClO3/c1-19(10-12-21-13-11-19)14-22-16-6-8-18(9-7-16)23-17-4-2-15(20)3-5-17/h2-9H,10-14H2,1H3
InChIKeyHDCDRXFBUOTFEP-UHFFFAOYSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.83
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane?
The IUPAC name of 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane (CID 145466790) is 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane.
What is the SMILES notation for 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane?
The canonical SMILES for 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane is CC1(COc2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane?
The InChIKey is HDCDRXFBUOTFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO3/c1-19(10-12-21-13-11-19)14-22-16-6-8-18(9-7-16)23-17-4-2-15(20)3-5-17/h2-9H,10-14H2,1H3.
What are the key properties of 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane?
4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane has a molecular weight of 332.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenoxy)phenoxy]methyl]-4-methyloxane is sourced from PubChem (CID 145466790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).