ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate

C25H26FNO5 — CID 67708986

IUPACethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate
SMILESCCOC(=O)CCCn1c(-c2ccc(F)cc2)c(OCc2ccccc2)c(O)c(C)c1=O
InChIInChI=1S/C25H26FNO5/c1-3-31-21(28)10-7-15-27-22(19-11-13-20(26)14-12-19)24(23(29)17(2)25(27)30)32-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,29H,3,7,10,15-16H2,1-2H3
InChIKeyKTVPXKSUQKQJHA-UHFFFAOYSA-N
MW439.48 g/mol
LogP4.59
Rot. Bonds9

About ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate

ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate (PubChem CID 67708986) has the molecular formula C25H26FNO5 and a molecular weight of 439.48 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate
PubChem CID67708986
Molecular FormulaC25H26FNO5
Molecular Weight439.48 g/mol
Exact Mass439.18
IUPAC Nameethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate
SMILESCCOC(=O)CCCn1c(-c2ccc(F)cc2)c(OCc2ccccc2)c(O)c(C)c1=O
InChIInChI=1S/C25H26FNO5/c1-3-31-21(28)10-7-15-27-22(19-11-13-20(26)14-12-19)24(23(29)17(2)25(27)30)32-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,29H,3,7,10,15-16H2,1-2H3
InChIKeyKTVPXKSUQKQJHA-UHFFFAOYSA-N
XLogP4.59
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate?
The IUPAC name of ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate (CID 67708986) is ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate.
What is the SMILES notation for ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate?
The canonical SMILES for ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate is CCOC(=O)CCCn1c(-c2ccc(F)cc2)c(OCc2ccccc2)c(O)c(C)c1=O.
What is the InChIKey of ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate?
The InChIKey is KTVPXKSUQKQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO5/c1-3-31-21(28)10-7-15-27-22(19-11-13-20(26)14-12-19)24(23(29)17(2)25(27)30)32-16-18-8-5-4-6-9-18/h4-6,8-9,11-14,29H,3,7,10,15-16H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate?
ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate has a molecular weight of 439.48 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluorophenyl)-4-hydroxy-5-methyl-6-oxo-3-phenylmethoxy-1-pyridinyl]butanoate is sourced from PubChem (CID 67708986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).