[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate

C23H18F3NO3 — CID 11560641

IUPAC[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H18F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-14,21,28H,15H2/b20-13-
InChIKeyANRMKZGNHYXABX-MOSHPQCFSA-N
MW413.40 g/mol
LogP4.96
Rot. Bonds6

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

[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate (PubChem CID 11560641) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
PubChem CID11560641
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
SMILESO=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1
InChIInChI=1S/C23H18F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-14,21,28H,15H2/b20-13-
InChIKeyANRMKZGNHYXABX-MOSHPQCFSA-N
XLogP4.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate
CID 68512962
[3-(trifluoromethyl)phenyl]methyl 2-benzyl-3-hydroxy-3-pyridin-3-ylpropanoate
CID 68502522
[3-(trifluoromethyl)phenyl]methyl (2R,3S)-2-(2,4-difluorophenyl)-3-hydroxy-3-pyridin-3-ylpropanoate
CID 59539987
[3-(trifluoromethyl)phenyl]methyl (Z)-2-(5-methyltetrazol-1-yl)-3-phenylprop-2-enoate
CID 18277048
acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate
CID 143158198
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
3-amino-1-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 65190750
2-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62791242
(R)-pyridin-3-yl-[3-(trifluoromethyl)phenyl]methanamine
CID 28502674
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
1-methyl-1-(1-pyridin-3-ylpropyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 119059626

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate (CID 11560641) is [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate is O=C(OCc1cccc(C(F)(F)F)c1)/C(=C\c1ccccc1)C(O)c1cccnc1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
The InChIKey is ANRMKZGNHYXABX-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H18F3NO3/c24-23(25,26)19-10-4-8-17(12-19)15-30-22(29)20(13-16-6-2-1-3-7-16)21(28)18-9-5-11-27-14-18/h1-14,21,28H,15H2/b20-13-.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate?
[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate has a molecular weight of 413.40 g/mol, XLogP of 4.96, 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)-2-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 11560641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).