[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate

C25H20ClF3N2O6 — CID 90004722

IUPAC[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)16-6-8-20-19(11-16)31(2)22(32)36-20)17-7-4-14(10-18(17)26)15-5-9-21(30-12-15)37-23(33)35-3/h4-13,34H,1-3H3
InChIKeyLGEPVDLFLUPYQP-UHFFFAOYSA-N
MW536.89 g/mol
LogP5.55
Rot. Bonds5

About [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate

[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate (PubChem CID 90004722) has the molecular formula C25H20ClF3N2O6 and a molecular weight of 536.89 g/mol. Its IUPAC name is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate.

Molecular Properties

Compound Name[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate
PubChem CID90004722
Molecular FormulaC25H20ClF3N2O6
Molecular Weight536.89 g/mol
Exact Mass536.10
IUPAC Name[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(-c2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cn1
InChIInChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)16-6-8-20-19(11-16)31(2)22(32)36-20)17-7-4-14(10-18(17)26)15-5-9-21(30-12-15)37-23(33)35-3/h4-13,34H,1-3H3
InChIKeyLGEPVDLFLUPYQP-UHFFFAOYSA-N
XLogP5.55
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate?
The IUPAC name of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate (CID 90004722) is [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate.
What is the SMILES notation for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate?
The canonical SMILES for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate is COC(=O)Oc1ccc(-c2ccc(C(C)C(O)(c3ccc4oc(=O)n(C)c4c3)C(F)(F)F)c(Cl)c2)cn1.
What is the InChIKey of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate?
The InChIKey is LGEPVDLFLUPYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O6/c1-13(24(34,25(27,28)29)16-6-8-20-19(11-16)31(2)22(32)36-20)17-7-4-14(10-18(17)26)15-5-9-21(30-12-15)37-23(33)35-3/h4-13,34H,1-3H3.
What are the key properties of [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate?
[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate has a molecular weight of 536.89 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate is sourced from PubChem (CID 90004722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).