2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one

C25H29FO4 — CID 59562667

IUPAC2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1=C(O)C(C)(C)OC(C)(CC)C1=O
InChIInChI=1S/C25H29FO4/c1-7-15-13-16(17-10-12-19(26)20(14-17)29-6)9-11-18(15)21-22(27)24(3,4)30-25(5,8-2)23(21)28/h9-14,27H,7-8H2,1-6H3
InChIKeyHHIBHOLPGPHPAL-UHFFFAOYSA-N
MW412.50 g/mol
LogP5.88
Rot. Bonds5

About 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one

2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one (PubChem CID 59562667) has the molecular formula C25H29FO4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one.

Molecular Properties

Compound Name2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one
PubChem CID59562667
Molecular FormulaC25H29FO4
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one
SMILESCCc1cc(-c2ccc(F)c(OC)c2)ccc1C1=C(O)C(C)(C)OC(C)(CC)C1=O
InChIInChI=1S/C25H29FO4/c1-7-15-13-16(17-10-12-19(26)20(14-17)29-6)9-11-18(15)21-22(27)24(3,4)30-25(5,8-2)23(21)28/h9-14,27H,7-8H2,1-6H3
InChIKeyHHIBHOLPGPHPAL-UHFFFAOYSA-N
XLogP5.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one?
The IUPAC name of 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one (CID 59562667) is 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one.
What is the SMILES notation for 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one?
The canonical SMILES for 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one is CCc1cc(-c2ccc(F)c(OC)c2)ccc1C1=C(O)C(C)(C)OC(C)(CC)C1=O.
What is the InChIKey of 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one?
The InChIKey is HHIBHOLPGPHPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO4/c1-7-15-13-16(17-10-12-19(26)20(14-17)29-6)9-11-18(15)21-22(27)24(3,4)30-25(5,8-2)23(21)28/h9-14,27H,7-8H2,1-6H3.
What are the key properties of 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one?
2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one has a molecular weight of 412.50 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-ethyl-4-(4-fluoro-3-methoxyphenyl)phenyl]-5-hydroxy-2,6,6-trimethylpyran-3-one is sourced from PubChem (CID 59562667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).