5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene

C18H22F2O4 — CID 174973970

IUPAC5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(CC(F)(F)C2=CC(OC)CC=C2)cc(OC)c1OC
InChIInChI=1S/C18H22F2O4/c1-21-14-7-5-6-13(10-14)18(19,20)11-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-6,8-10,14H,7,11H2,1-4H3
InChIKeyNUZGRULKWBBJBT-UHFFFAOYSA-N
MW340.37 g/mol
LogP3.79
Rot. Bonds7

About 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene

5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene (PubChem CID 174973970) has the molecular formula C18H22F2O4 and a molecular weight of 340.37 g/mol. Its IUPAC name is 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene.

Molecular Properties

Compound Name5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene
PubChem CID174973970
Molecular FormulaC18H22F2O4
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene
SMILESCOc1cc(CC(F)(F)C2=CC(OC)CC=C2)cc(OC)c1OC
InChIInChI=1S/C18H22F2O4/c1-21-14-7-5-6-13(10-14)18(19,20)11-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-6,8-10,14H,7,11H2,1-4H3
InChIKeyNUZGRULKWBBJBT-UHFFFAOYSA-N
XLogP3.79
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene?
The IUPAC name of 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene (CID 174973970) is 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene.
What is the SMILES notation for 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene?
The canonical SMILES for 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene is COc1cc(CC(F)(F)C2=CC(OC)CC=C2)cc(OC)c1OC.
What is the InChIKey of 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene?
The InChIKey is NUZGRULKWBBJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O4/c1-21-14-7-5-6-13(10-14)18(19,20)11-12-8-15(22-2)17(24-4)16(9-12)23-3/h5-6,8-10,14H,7,11H2,1-4H3.
What are the key properties of 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene?
5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene has a molecular weight of 340.37 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoro-2-(3-methoxycyclohexa-1,5-dien-1-yl)ethyl]-1,2,3-trimethoxybenzene is sourced from PubChem (CID 174973970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).