2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione

C26H31FO4 — CID 91293239

IUPAC2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(CC)OC(C)(CC)C1=O
InChIInChI=1S/C26H31FO4/c1-7-16-14-17(18-11-13-20(27)21(15-18)30-6)10-12-19(16)22-23(28)25(4,8-2)31-26(5,9-3)24(22)29/h10-15,22H,7-9H2,1-6H3
InChIKeyKPIPYSJRYXZLQC-UHFFFAOYSA-N
MW426.53 g/mol
LogP5.65
Rot. Bonds6

About 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione

2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione (PubChem CID 91293239) has the molecular formula C26H31FO4 and a molecular weight of 426.53 g/mol. Its IUPAC name is 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione.

Molecular Properties

Compound Name2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione
PubChem CID91293239
Molecular FormulaC26H31FO4
Molecular Weight426.53 g/mol
Exact Mass426.22
IUPAC Name2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(CC)OC(C)(CC)C1=O
InChIInChI=1S/C26H31FO4/c1-7-16-14-17(18-11-13-20(27)21(15-18)30-6)10-12-19(16)22-23(28)25(4,8-2)31-26(5,9-3)24(22)29/h10-15,22H,7-9H2,1-6H3
InChIKeyKPIPYSJRYXZLQC-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.53
LogP ≤ 55.65
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 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione?
The IUPAC name of 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione (CID 91293239) is 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione.
What is the SMILES notation for 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione?
The canonical SMILES for 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione is CCc1cc(-c2ccc(F)c(OC)c2)ccc1C1C(=O)C(C)(CC)OC(C)(CC)C1=O.
What is the InChIKey of 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione?
The InChIKey is KPIPYSJRYXZLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FO4/c1-7-16-14-17(18-11-13-20(27)21(15-18)30-6)10-12-19(16)22-23(28)25(4,8-2)31-26(5,9-3)24(22)29/h10-15,22H,7-9H2,1-6H3.
What are the key properties of 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione?
2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione has a molecular weight of 426.53 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-2,6-dimethyloxane-3,5-dione is sourced from PubChem (CID 91293239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).