acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate

C25H27ClF3NO3 — CID 143158198

IUPACacetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate
SMILESC#C.C/C=C\CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1.C=CCCl
InChIInChI=1S/C20H20F3NO3.C3H5Cl.C2H2/c1-2-3-9-17(18(25)15-7-5-10-24-12-15)19(26)27-13-14-6-4-8-16(11-14)20(21,22)23;1-2-3-4;1-2/h2-8,10-12,17-18,25H,9,13H2,1H3;2H,1,3H2;1-2H/b3-2-;;
InChIKeyDDWCCCQFXZSNNY-BGQPXYRPSA-N
MW481.94 g/mol
LogP6.12
Rot. Bonds8

About acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate

acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate (PubChem CID 143158198) has the molecular formula C25H27ClF3NO3 and a molecular weight of 481.94 g/mol. Its IUPAC name is acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate.

Molecular Properties

Compound Nameacetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate
PubChem CID143158198
Molecular FormulaC25H27ClF3NO3
Molecular Weight481.94 g/mol
Exact Mass481.16
IUPAC Nameacetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate
SMILESC#C.C/C=C\CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1.C=CCCl
InChIInChI=1S/C20H20F3NO3.C3H5Cl.C2H2/c1-2-3-9-17(18(25)15-7-5-10-24-12-15)19(26)27-13-14-6-4-8-16(11-14)20(21,22)23;1-2-3-4;1-2/h2-8,10-12,17-18,25H,9,13H2,1H3;2H,1,3H2;1-2H/b3-2-;;
InChIKeyDDWCCCQFXZSNNY-BGQPXYRPSA-N
XLogP6.12
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.94
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate with MolForge

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Related Compounds

[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-[hydroxy(pyridin-3-yl)methyl]-3-phenylprop-2-enoate
CID 11560641
[3-(trifluoromethyl)phenyl]methyl 2-[hydroxy(pyridin-3-yl)methyl]-3-(5-methylthiophen-3-yl)prop-2-enoate
CID 68512962
3-amino-1-pyridin-3-yl-2-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 65190750
1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 132535360
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
(Z,3E)-6-chloro-3-ethylidene-2-[3-(trifluoromethyl)phenoxy]hex-4-enoyl chloride
CID 143298387
[3-(trifluoromethyl)phenyl]methyl (2R)-2-(furan-2-carbonylamino)propanoate
CID 2427745
(3S,4Z)-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxyimino]butan-2-one
CID 40521590
2-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 62791242

Frequently Asked Questions

What is the IUPAC name of acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate?
The IUPAC name of acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate (CID 143158198) is acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate.
What is the SMILES notation for acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate?
The canonical SMILES for acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate is C#C.C/C=C\CC(C(=O)OCc1cccc(C(F)(F)F)c1)C(O)c1cccnc1.C=CCCl.
What is the InChIKey of acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate?
The InChIKey is DDWCCCQFXZSNNY-BGQPXYRPSA-N. The full InChI is InChI=1S/C20H20F3NO3.C3H5Cl.C2H2/c1-2-3-9-17(18(25)15-7-5-10-24-12-15)19(26)27-13-14-6-4-8-16(11-14)20(21,22)23;1-2-3-4;1-2/h2-8,10-12,17-18,25H,9,13H2,1H3;2H,1,3H2;1-2H/b3-2-;;.
What are the key properties of acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate?
acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate has a molecular weight of 481.94 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;3-chloroprop-1-ene;[3-(trifluoromethyl)phenyl]methyl (Z)-2-[hydroxy(pyridin-3-yl)methyl]hex-4-enoate is sourced from PubChem (CID 143158198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).