methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

C24H21ClF3NO4 — CID 57421273

IUPACmethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C24H21ClF3NO4/c1-14(19-8-7-18(32-2)13-20(19)25)23(31,24(26,27)28)17-9-10-29-21(12-17)15-5-4-6-16(11-15)22(30)33-3/h4-14,31H,1-3H3
InChIKeyCFWFEPUDFUHMMQ-UHFFFAOYSA-N
MW479.88 g/mol
LogP5.75
Rot. Bonds6

About methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate

methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 57421273) has the molecular formula C24H21ClF3NO4 and a molecular weight of 479.88 g/mol. Its IUPAC name is methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID57421273
Molecular FormulaC24H21ClF3NO4
Molecular Weight479.88 g/mol
Exact Mass479.11
IUPAC Namemethyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1
InChIInChI=1S/C24H21ClF3NO4/c1-14(19-8-7-18(32-2)13-20(19)25)23(31,24(26,27)28)17-9-10-29-21(12-17)15-5-4-6-16(11-15)22(30)33-3/h4-14,31H,1-3H3
InChIKeyCFWFEPUDFUHMMQ-UHFFFAOYSA-N
XLogP5.75
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 57421273) is methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2cc(C(O)(C(C)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)c1.
What is the InChIKey of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is CFWFEPUDFUHMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3NO4/c1-14(19-8-7-18(32-2)13-20(19)25)23(31,24(26,27)28)17-9-10-29-21(12-17)15-5-4-6-16(11-15)22(30)33-3/h4-14,31H,1-3H3.
What are the key properties of methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 479.88 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 57421273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).