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

C24H20Cl2F3NO5 — CID 59508594

IUPACmethyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H20Cl2F3NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyZEYVDUOJWOGWHI-NPMABZOXSA-N
MW530.33 g/mol
LogP5.82
Rot. Bonds6

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

methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate (PubChem CID 59508594) has the molecular formula C24H20Cl2F3NO5 and a molecular weight of 530.33 g/mol. Its IUPAC name is methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
PubChem CID59508594
Molecular FormulaC24H20Cl2F3NO5
Molecular Weight530.33 g/mol
Exact Mass529.07
IUPAC Namemethyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C24H20Cl2F3NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1
InChIKeyZEYVDUOJWOGWHI-NPMABZOXSA-N
XLogP5.82
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.33
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-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 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The IUPAC name of methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate (CID 59508594) is methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-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 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate is COC(=O)c1ccc(Oc2ccc(Cl)c([C@H](C)[C@](O)(c3ccc(=O)n(C)c3)C(F)(F)F)c2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
The InChIKey is ZEYVDUOJWOGWHI-NPMABZOXSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO5/c1-13(23(33,24(27,28)29)14-4-9-21(31)30(2)12-14)18-10-15(6-8-19(18)25)35-16-5-7-17(20(26)11-16)22(32)34-3/h4-13,33H,1-3H3/t13-,23-/m0/s1.
What are the key properties of methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate?
methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate has a molecular weight of 530.33 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[4-chloro-3-[(2S,3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methyl-6-oxo-3-pyridinyl)butan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 59508594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).