1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene

C25H27ClO3 — CID 3067198

IUPAC1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(Oc2cccc(COCC(C)(C)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H27ClO3/c1-4-28-22-12-14-23(15-13-22)29-24-7-5-6-19(16-24)17-27-18-25(2,3)20-8-10-21(26)11-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyLBIMKPFYSGINCA-UHFFFAOYSA-N
MW410.94 g/mol
LogP7.03
Rot. Bonds9

About 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene

1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 3067198) has the molecular formula C25H27ClO3 and a molecular weight of 410.94 g/mol. Its IUPAC name is 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene
PubChem CID3067198
Molecular FormulaC25H27ClO3
Molecular Weight410.94 g/mol
Exact Mass410.16
IUPAC Name1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene
SMILESCCOc1ccc(Oc2cccc(COCC(C)(C)c3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H27ClO3/c1-4-28-22-12-14-23(15-13-22)29-24-7-5-6-19(16-24)17-27-18-25(2,3)20-8-10-21(26)11-9-20/h5-16H,4,17-18H2,1-3H3
InChIKeyLBIMKPFYSGINCA-UHFFFAOYSA-N
XLogP7.03
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.94
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene (CID 3067198) is 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene is CCOc1ccc(Oc2cccc(COCC(C)(C)c3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is LBIMKPFYSGINCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClO3/c1-4-28-22-12-14-23(15-13-22)29-24-7-5-6-19(16-24)17-27-18-25(2,3)20-8-10-21(26)11-9-20/h5-16H,4,17-18H2,1-3H3.
What are the key properties of 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene?
1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 410.94 g/mol, XLogP of 7.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-[[3-(4-ethoxyphenoxy)phenyl]methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 3067198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).