5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene

C19H22F4O2 — CID 175215323

IUPAC5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene
SMILESCCCCOC1(OCCC)C=CC(c2cccc(F)c2F)=C(F)C1F
InChIInChI=1S/C19H22F4O2/c1-3-5-12-25-19(24-11-4-2)10-9-14(17(22)18(19)23)13-7-6-8-15(20)16(13)21/h6-10,18H,3-5,11-12H2,1-2H3
InChIKeyGDSPVQWUTCYJJG-UHFFFAOYSA-N
MW358.38 g/mol
LogP5.49
Rot. Bonds8

About 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene

5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene (PubChem CID 175215323) has the molecular formula C19H22F4O2 and a molecular weight of 358.38 g/mol. Its IUPAC name is 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene
PubChem CID175215323
Molecular FormulaC19H22F4O2
Molecular Weight358.38 g/mol
Exact Mass358.16
IUPAC Name5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene
SMILESCCCCOC1(OCCC)C=CC(c2cccc(F)c2F)=C(F)C1F
InChIInChI=1S/C19H22F4O2/c1-3-5-12-25-19(24-11-4-2)10-9-14(17(22)18(19)23)13-7-6-8-15(20)16(13)21/h6-10,18H,3-5,11-12H2,1-2H3
InChIKeyGDSPVQWUTCYJJG-UHFFFAOYSA-N
XLogP5.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.38
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene (CID 175215323) is 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene is CCCCOC1(OCCC)C=CC(c2cccc(F)c2F)=C(F)C1F.
What is the InChIKey of 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene?
The InChIKey is GDSPVQWUTCYJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F4O2/c1-3-5-12-25-19(24-11-4-2)10-9-14(17(22)18(19)23)13-7-6-8-15(20)16(13)21/h6-10,18H,3-5,11-12H2,1-2H3.
What are the key properties of 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene?
5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene has a molecular weight of 358.38 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-(2,3-difluorophenyl)-1,6-difluoro-5-propoxycyclohexa-1,3-diene is sourced from PubChem (CID 175215323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).