4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione

C24H25F3O4 — CID 91249677

IUPAC4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C24H25F3O4/c1-6-13-9-14(15-10-17(25)20(27)18(26)11-15)7-8-16(13)19-21(28)23(2,3)31-24(4,12-30-5)22(19)29/h7-11,19H,6,12H2,1-5H3
InChIKeyCWBHSJJCXOCARK-UHFFFAOYSA-N
MW434.45 g/mol
LogP4.77
Rot. Bonds5

About 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione

4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione (PubChem CID 91249677) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione.

Molecular Properties

Compound Name4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione
PubChem CID91249677
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione
SMILESCCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)OC(C)(COC)C1=O
InChIInChI=1S/C24H25F3O4/c1-6-13-9-14(15-10-17(25)20(27)18(26)11-15)7-8-16(13)19-21(28)23(2,3)31-24(4,12-30-5)22(19)29/h7-11,19H,6,12H2,1-5H3
InChIKeyCWBHSJJCXOCARK-UHFFFAOYSA-N
XLogP4.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione?
The IUPAC name of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione (CID 91249677) is 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione.
What is the SMILES notation for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione?
The canonical SMILES for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione is CCc1cc(-c2cc(F)c(F)c(F)c2)ccc1C1C(=O)C(C)(C)OC(C)(COC)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione?
The InChIKey is CWBHSJJCXOCARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O4/c1-6-13-9-14(15-10-17(25)20(27)18(26)11-15)7-8-16(13)19-21(28)23(2,3)31-24(4,12-30-5)22(19)29/h7-11,19H,6,12H2,1-5H3.
What are the key properties of 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione?
4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione has a molecular weight of 434.45 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(3,4,5-trifluorophenyl)phenyl]-2-(methoxymethyl)-2,6,6-trimethyloxane-3,5-dione is sourced from PubChem (CID 91249677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).