methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

C24H23ClFNO5 — CID 91641153

IUPACmethyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C24H23ClFNO5/c1-14-11-21(29)23(24(31)27(14)10-9-15-3-6-17(28)7-4-15)19(13-22(30)32-2)18-8-5-16(26)12-20(18)25/h3-8,11-12,19,28-29H,9-10,13H2,1-2H3
InChIKeyIFZKOGVVRWGKJB-UHFFFAOYSA-N
MW459.90 g/mol
LogP4.30
Rot. Bonds7

About methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 91641153) has the molecular formula C24H23ClFNO5 and a molecular weight of 459.90 g/mol. Its IUPAC name is methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
PubChem CID91641153
Molecular FormulaC24H23ClFNO5
Molecular Weight459.90 g/mol
Exact Mass459.12
IUPAC Namemethyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C24H23ClFNO5/c1-14-11-21(29)23(24(31)27(14)10-9-15-3-6-17(28)7-4-15)19(13-22(30)32-2)18-8-5-16(26)12-20(18)25/h3-8,11-12,19,28-29H,9-10,13H2,1-2H3
InChIKeyIFZKOGVVRWGKJB-UHFFFAOYSA-N
XLogP4.30
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 91641153) is methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)CC(c1ccc(F)cc1Cl)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O.
What is the InChIKey of methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The InChIKey is IFZKOGVVRWGKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFNO5/c1-14-11-21(29)23(24(31)27(14)10-9-15-3-6-17(28)7-4-15)19(13-22(30)32-2)18-8-5-16(26)12-20(18)25/h3-8,11-12,19,28-29H,9-10,13H2,1-2H3.
What are the key properties of methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 459.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 91641153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).