4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

C23H24F2O4 — CID 123874161

IUPAC4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(F)c(F)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24F2O4/c1-6-13-7-8-14(28-15-9-10-17(24)18(25)12-15)11-16(13)19-20(26)22(2,3)29-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyALJCSDUXZNFAKE-UHFFFAOYSA-N
MW402.44 g/mol
LogP5.13
Rot. Bonds4

About 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione

4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (PubChem CID 123874161) has the molecular formula C23H24F2O4 and a molecular weight of 402.44 g/mol. Its IUPAC name is 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
PubChem CID123874161
Molecular FormulaC23H24F2O4
Molecular Weight402.44 g/mol
Exact Mass402.16
IUPAC Name4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione
SMILESCCc1ccc(Oc2ccc(F)c(F)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O
InChIInChI=1S/C23H24F2O4/c1-6-13-7-8-14(28-15-9-10-17(24)18(25)12-15)11-16(13)19-20(26)22(2,3)29-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3
InChIKeyALJCSDUXZNFAKE-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The IUPAC name of 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione (CID 123874161) is 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione.
What is the SMILES notation for 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The canonical SMILES for 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is CCc1ccc(Oc2ccc(F)c(F)c2)cc1C1C(=O)C(C)(C)OC(C)(C)C1=O.
What is the InChIKey of 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
The InChIKey is ALJCSDUXZNFAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O4/c1-6-13-7-8-14(28-15-9-10-17(24)18(25)12-15)11-16(13)19-20(26)22(2,3)29-23(4,5)21(19)27/h7-12,19H,6H2,1-5H3.
What are the key properties of 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione?
4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione has a molecular weight of 402.44 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-difluorophenoxy)-2-ethylphenyl]-2,2,6,6-tetramethyloxane-3,5-dione is sourced from PubChem (CID 123874161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).