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

C25H23ClF3NO4 — CID 68731832

IUPACethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(C(CO)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1
InChIInChI=1S/C25H23ClF3NO4/c1-3-34-24(32)16-6-4-15(5-7-16)22-12-17(10-11-30-22)23(25(27,28)29)20(14-31)19-9-8-18(33-2)13-21(19)26/h4-13,20,23,31H,3,14H2,1-2H3
InChIKeyIIBONRGTUAMEFA-UHFFFAOYSA-N
MW493.91 g/mol
LogP6.01
Rot. Bonds8

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

ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate (PubChem CID 68731832) has the molecular formula C25H23ClF3NO4 and a molecular weight of 493.91 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
PubChem CID68731832
Molecular FormulaC25H23ClF3NO4
Molecular Weight493.91 g/mol
Exact Mass493.13
IUPAC Nameethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cc(C(C(CO)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1
InChIInChI=1S/C25H23ClF3NO4/c1-3-34-24(32)16-6-4-15(5-7-16)22-12-17(10-11-30-22)23(25(27,28)29)20(14-31)19-9-8-18(33-2)13-21(19)26/h4-13,20,23,31H,3,14H2,1-2H3
InChIKeyIIBONRGTUAMEFA-UHFFFAOYSA-N
XLogP6.01
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate (CID 68731832) is ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cc(C(C(CO)c3ccc(OC)cc3Cl)C(F)(F)F)ccn2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
The InChIKey is IIBONRGTUAMEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3NO4/c1-3-34-24(32)16-6-4-15(5-7-16)22-12-17(10-11-30-22)23(25(27,28)29)20(14-31)19-9-8-18(33-2)13-21(19)26/h4-13,20,23,31H,3,14H2,1-2H3.
What are the key properties of ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate?
ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate has a molecular weight of 493.91 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2-chloro-4-methoxyphenyl)-1,1,1-trifluoro-4-hydroxybutan-2-yl]-2-pyridinyl]benzoate is sourced from PubChem (CID 68731832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).