[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate

C23H19ClF3NO4 — CID 90214644

IUPAC[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO4/c1-13-11-17(9-10-28-13)22(31,23(25,26)27)14(2)19-8-5-16(12-20(19)24)15-3-6-18(7-4-15)32-21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyQQUQVCKNVROAFW-UHFFFAOYSA-N
MW465.86 g/mol
LogP6.32
Rot. Bonds5

About [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate

[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (PubChem CID 90214644) has the molecular formula C23H19ClF3NO4 and a molecular weight of 465.86 g/mol. Its IUPAC name is [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
PubChem CID90214644
Molecular FormulaC23H19ClF3NO4
Molecular Weight465.86 g/mol
Exact Mass465.10
IUPAC Name[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate
SMILESCc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1
InChIInChI=1S/C23H19ClF3NO4/c1-13-11-17(9-10-28-13)22(31,23(25,26)27)14(2)19-8-5-16(12-20(19)24)15-3-6-18(7-4-15)32-21(29)30/h3-12,14,31H,1-2H3,(H,29,30)
InChIKeyQQUQVCKNVROAFW-UHFFFAOYSA-N
XLogP6.32
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate?
The IUPAC name of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate (CID 90214644) is [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate.
What is the SMILES notation for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate?
The canonical SMILES for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is Cc1cc(C(O)(C(C)c2ccc(-c3ccc(OC(=O)O)cc3)cc2Cl)C(F)(F)F)ccn1.
What is the InChIKey of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate?
The InChIKey is QQUQVCKNVROAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO4/c1-13-11-17(9-10-28-13)22(31,23(25,26)27)14(2)19-8-5-16(12-20(19)24)15-3-6-18(7-4-15)32-21(29)30/h3-12,14,31H,1-2H3,(H,29,30).
What are the key properties of [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate?
[4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate has a molecular weight of 465.86 g/mol, XLogP of 6.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl] hydrogen carbonate is sourced from PubChem (CID 90214644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).