ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

C24H20Cl2F3NO3 — CID 46940022

IUPACethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H20Cl2F3NO3/c1-3-33-22(31)17-6-4-5-15(11-17)16-7-8-19(20(25)12-16)14(2)23(32,24(27,28)29)18-9-10-30-21(26)13-18/h4-14,32H,3H2,1-2H3
InChIKeyHLPTUPWWEFEEGC-UHFFFAOYSA-N
MW498.33 g/mol
LogP6.79
Rot. Bonds6

About ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate

ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (PubChem CID 46940022) has the molecular formula C24H20Cl2F3NO3 and a molecular weight of 498.33 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
PubChem CID46940022
Molecular FormulaC24H20Cl2F3NO3
Molecular Weight498.33 g/mol
Exact Mass497.08
IUPAC Nameethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1
InChIInChI=1S/C24H20Cl2F3NO3/c1-3-33-22(31)17-6-4-5-15(11-17)16-7-8-19(20(25)12-16)14(2)23(32,24(27,28)29)18-9-10-30-21(26)13-18/h4-14,32H,3H2,1-2H3
InChIKeyHLPTUPWWEFEEGC-UHFFFAOYSA-N
XLogP6.79
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.33
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The IUPAC name of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate (CID 46940022) is ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(C(C)C(O)(c3ccnc(Cl)c3)C(F)(F)F)c(Cl)c2)c1.
What is the InChIKey of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
The InChIKey is HLPTUPWWEFEEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2F3NO3/c1-3-33-22(31)17-6-4-5-15(11-17)16-7-8-19(20(25)12-16)14(2)23(32,24(27,28)29)18-9-10-30-21(26)13-18/h4-14,32H,3H2,1-2H3.
What are the key properties of ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate?
ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate has a molecular weight of 498.33 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]benzoate is sourced from PubChem (CID 46940022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).