methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate

C24H21ClF3NO5 — CID 59508600

IUPACmethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H21ClF3NO5/c1-14(23(32,24(26,27)28)16-6-11-21(30)29(2)13-16)19-10-9-18(12-20(19)25)34-17-7-4-15(5-8-17)22(31)33-3/h4-14,32H,1-3H3/t14-,23-/m1/s1
InChIKeyCHBRPTGWXYEKSH-QKFKETGDSA-N
MW495.88 g/mol
LogP5.17
Rot. Bonds6

About methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate

methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate (PubChem CID 59508600) has the molecular formula C24H21ClF3NO5 and a molecular weight of 495.88 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
PubChem CID59508600
Molecular FormulaC24H21ClF3NO5
Molecular Weight495.88 g/mol
Exact Mass495.11
IUPAC Namemethyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1
InChIInChI=1S/C24H21ClF3NO5/c1-14(23(32,24(26,27)28)16-6-11-21(30)29(2)13-16)19-10-9-18(12-20(19)25)34-17-7-4-15(5-8-17)22(31)33-3/h4-14,32H,1-3H3/t14-,23-/m1/s1
InChIKeyCHBRPTGWXYEKSH-QKFKETGDSA-N
XLogP5.17
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The IUPAC name of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate (CID 59508600) is methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate.
What is the SMILES notation for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc([C@@H](C)[C@@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c(Cl)c2)cc1.
What is the InChIKey of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The InChIKey is CHBRPTGWXYEKSH-QKFKETGDSA-N. The full InChI is InChI=1S/C24H21ClF3NO5/c1-14(23(32,24(26,27)28)16-6-11-21(30)29(2)13-16)19-10-9-18(12-20(19)25)34-17-7-4-15(5-8-17)22(31)33-3/h4-14,32H,1-3H3/t14-,23-/m1/s1.
What are the key properties of methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate has a molecular weight of 495.88 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-[(2R,3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 59508600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).