[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

C23H17ClF3NO3 — CID 11705022

IUPAC[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccc(Cl)cc1)C(O)c1cccnc1
InChIInChI=1S/C23H17ClF3NO3/c24-19-8-6-15(7-9-19)12-20(21(29)17-4-2-10-28-13-17)22(30)31-14-16-3-1-5-18(11-16)23(25,26)27/h1-13,21,29H,14H2/b20-12-
InChIKeyMNKIGMFUGHQWFC-NDENLUEZSA-N
MW447.84 g/mol
LogP5.61
Rot. Bonds6

About [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate

[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (PubChem CID 11705022) has the molecular formula C23H17ClF3NO3 and a molecular weight of 447.84 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
PubChem CID11705022
Molecular FormulaC23H17ClF3NO3
Molecular Weight447.84 g/mol
Exact Mass447.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccc(Cl)cc1)C(O)c1cccnc1
InChIInChI=1S/C23H17ClF3NO3/c24-19-8-6-15(7-9-19)12-20(21(29)17-4-2-10-28-13-17)22(30)31-14-16-3-1-5-18(11-16)23(25,26)27/h1-13,21,29H,14H2/b20-12-
InChIKeyMNKIGMFUGHQWFC-NDENLUEZSA-N
XLogP5.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.84
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate (CID 11705022) is [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is O=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccc(Cl)cc1)C(O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
The InChIKey is MNKIGMFUGHQWFC-NDENLUEZSA-N. The full InChI is InChI=1S/C23H17ClF3NO3/c24-19-8-6-15(7-9-19)12-20(21(29)17-4-2-10-28-13-17)22(30)31-14-16-3-1-5-18(11-16)23(25,26)27/h1-13,21,29H,14H2/b20-12-.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate?
[3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate has a molecular weight of 447.84 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl (Z)-3-(4-chlorophenyl)-2-[hydroxy(pyridin-3-yl)methyl]prop-2-enoate is sourced from PubChem (CID 11705022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).