ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate

C23H28FNO4 — CID 69369585

IUPACethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CCC(F)c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1
InChIInChI=1S/C23H28FNO4/c1-6-28-22(27)20-14-16(13-15(2)25-20)7-12-19(24)17-8-10-18(11-9-17)21(26)29-23(3,4)5/h8-11,13-14,19H,6-7,12H2,1-5H3
InChIKeyWMUTUYVSZLKMTO-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.17
Rot. Bonds7

About ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate

ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate (PubChem CID 69369585) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate
PubChem CID69369585
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Nameethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate
SMILESCCOC(=O)c1cc(CCC(F)c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1
InChIInChI=1S/C23H28FNO4/c1-6-28-22(27)20-14-16(13-15(2)25-20)7-12-19(24)17-8-10-18(11-9-17)21(26)29-23(3,4)5/h8-11,13-14,19H,6-7,12H2,1-5H3
InChIKeyWMUTUYVSZLKMTO-UHFFFAOYSA-N
XLogP5.17
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate?
The IUPAC name of ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate (CID 69369585) is ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate is CCOC(=O)c1cc(CCC(F)c2ccc(C(=O)OC(C)(C)C)cc2)cc(C)n1.
What is the InChIKey of ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate?
The InChIKey is WMUTUYVSZLKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-6-28-22(27)20-14-16(13-15(2)25-20)7-12-19(24)17-8-10-18(11-9-17)21(26)29-23(3,4)5/h8-11,13-14,19H,6-7,12H2,1-5H3.
What are the key properties of ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate?
ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-methylpyridine-2-carboxylate is sourced from PubChem (CID 69369585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).