3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C25H30FNO4 — CID 91218168

IUPAC3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)N(c1ccc(F)cc1)C1C(=O)CC(CCc2ccc(O)cc2)(C(C)C)OC1=O
InChIInChI=1S/C25H30FNO4/c1-16(2)25(14-13-18-5-11-21(28)12-6-18)15-22(29)23(24(30)31-25)27(17(3)4)20-9-7-19(26)8-10-20/h5-12,16-17,23,28H,13-15H2,1-4H3
InChIKeyQWQIVKOLMGPGFJ-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.66
Rot. Bonds7

About 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 91218168) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID91218168
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCC(C)N(c1ccc(F)cc1)C1C(=O)CC(CCc2ccc(O)cc2)(C(C)C)OC1=O
InChIInChI=1S/C25H30FNO4/c1-16(2)25(14-13-18-5-11-21(28)12-6-18)15-22(29)23(24(30)31-25)27(17(3)4)20-9-7-19(26)8-10-20/h5-12,16-17,23,28H,13-15H2,1-4H3
InChIKeyQWQIVKOLMGPGFJ-UHFFFAOYSA-N
XLogP4.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 91218168) is 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is CC(C)N(c1ccc(F)cc1)C1C(=O)CC(CCc2ccc(O)cc2)(C(C)C)OC1=O.
What is the InChIKey of 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is QWQIVKOLMGPGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-16(2)25(14-13-18-5-11-21(28)12-6-18)15-22(29)23(24(30)31-25)27(17(3)4)20-9-7-19(26)8-10-20/h5-12,16-17,23,28H,13-15H2,1-4H3.
What are the key properties of 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 427.52 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-propan-2-ylanilino)-6-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91218168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).