1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

C29H34FNO4 — CID 58190227

IUPAC1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2OCC)cc1
InChIInChI=1S/C29H34FNO4/c1-5-33-26-12-8-22(9-13-26)28-14-10-24(31-29(28)34-6-2)18-25(32)11-7-21-15-23(30)17-27(16-21)35-19-20(3)4/h8-10,12-17,20H,5-7,11,18-19H2,1-4H3
InChIKeyNWTDABZTBJVLJT-UHFFFAOYSA-N
MW479.59 g/mol
LogP6.46
Rot. Bonds13

About 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one

1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (PubChem CID 58190227) has the molecular formula C29H34FNO4 and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
PubChem CID58190227
Molecular FormulaC29H34FNO4
Molecular Weight479.59 g/mol
Exact Mass479.25
IUPAC Name1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one
SMILESCCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2OCC)cc1
InChIInChI=1S/C29H34FNO4/c1-5-33-26-12-8-22(9-13-26)28-14-10-24(31-29(28)34-6-2)18-25(32)11-7-21-15-23(30)17-27(16-21)35-19-20(3)4/h8-10,12-17,20H,5-7,11,18-19H2,1-4H3
InChIKeyNWTDABZTBJVLJT-UHFFFAOYSA-N
XLogP6.46
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.59
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The IUPAC name of 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one (CID 58190227) is 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one.
What is the SMILES notation for 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The canonical SMILES for 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is CCOc1ccc(-c2ccc(CC(=O)CCc3cc(F)cc(OCC(C)C)c3)nc2OCC)cc1.
What is the InChIKey of 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
The InChIKey is NWTDABZTBJVLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO4/c1-5-33-26-12-8-22(9-13-26)28-14-10-24(31-29(28)34-6-2)18-25(32)11-7-21-15-23(30)17-27(16-21)35-19-20(3)4/h8-10,12-17,20H,5-7,11,18-19H2,1-4H3.
What are the key properties of 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one?
1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one has a molecular weight of 479.59 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethoxy-5-(4-ethoxyphenyl)-2-pyridinyl]-4-[3-fluoro-5-(2-methylpropoxy)phenyl]butan-2-one is sourced from PubChem (CID 58190227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).