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

C22H28F2O3 — CID 143889708

IUPAC2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1
InChIInChI=1S/C22H28F2O3/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24/h5-8,17-18H,3-4,9-14H2,1-2H3
InChIKeyCVJOABGLJQZDIB-UHFFFAOYSA-N
MW378.46 g/mol
LogP5.72
Rot. Bonds7

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

2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane (PubChem CID 143889708) has the molecular formula C22H28F2O3 and a molecular weight of 378.46 g/mol. Its IUPAC name is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane.

Molecular Properties

Compound Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane
PubChem CID143889708
Molecular FormulaC22H28F2O3
Molecular Weight378.46 g/mol
Exact Mass378.20
IUPAC Name2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane
SMILESCCCc1ccc(C2CCC(COC3=C(F)C(F)=C(OC)CC3)OC2)cc1
InChIInChI=1S/C22H28F2O3/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24/h5-8,17-18H,3-4,9-14H2,1-2H3
InChIKeyCVJOABGLJQZDIB-UHFFFAOYSA-N
XLogP5.72
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.46
LogP ≤ 55.72
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-propylphenyl)oxane?
The IUPAC name of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane (CID 143889708) is 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane.
What is the SMILES notation for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane?
The canonical SMILES for 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane is CCCc1ccc(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-propylphenyl)oxane?
The InChIKey is CVJOABGLJQZDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O3/c1-3-4-15-5-7-16(8-6-15)17-9-10-18(26-13-17)14-27-20-12-11-19(25-2)21(23)22(20)24/h5-8,17-18H,3-4,9-14H2,1-2H3.
What are the key properties of 2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane?
2-[(2,3-difluoro-4-methoxycyclohexa-1,3-dien-1-yl)oxymethyl]-5-(4-propylphenyl)oxane has a molecular weight of 378.46 g/mol, XLogP of 5.72, 7 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-propylphenyl)oxane is sourced from PubChem (CID 143889708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).