2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane

C21H26F2O3 — CID 143889226

IUPAC2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane
SMILESCCc1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1
InChIInChI=1S/C21H26F2O3/c1-3-14-4-6-15(7-5-14)16-8-9-17(25-12-16)13-26-19-11-10-18(24-2)20(22)21(19)23/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyLBKRVGYLVGJBBJ-UHFFFAOYSA-N
MW364.43 g/mol
LogP5.33
Rot. Bonds6

About 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane

2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane (PubChem CID 143889226) has the molecular formula C21H26F2O3 and a molecular weight of 364.43 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane
PubChem CID143889226
Molecular FormulaC21H26F2O3
Molecular Weight364.43 g/mol
Exact Mass364.19
IUPAC Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane
SMILESCCc1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1
InChIInChI=1S/C21H26F2O3/c1-3-14-4-6-15(7-5-14)16-8-9-17(25-12-16)13-26-19-11-10-18(24-2)20(22)21(19)23/h4-7,16-17H,3,8-13H2,1-2H3
InChIKeyLBKRVGYLVGJBBJ-UHFFFAOYSA-N
XLogP5.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.43
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane?
The IUPAC name of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane (CID 143889226) is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane.
What is the SMILES notation for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane?
The canonical SMILES for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane is CCc1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1.
What is the InChIKey of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane?
The InChIKey is LBKRVGYLVGJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2O3/c1-3-14-4-6-15(7-5-14)16-8-9-17(25-12-16)13-26-19-11-10-18(24-2)20(22)21(19)23/h4-7,16-17H,3,8-13H2,1-2H3.
What are the key properties of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane?
2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane has a molecular weight of 364.43 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-ethylphenyl)oxane is sourced from PubChem (CID 143889226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).