3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate

C26H27F3O3 — CID 162575478

IUPAC3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OCCC(C)CCC)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C26H27F3O3/c1-4-6-18(3)14-15-32-25(31)22-11-9-19(21(16-22)7-5-2)8-10-20-12-13-23(30)17-24(20)26(27,28)29/h5,7,9,11-13,16-18,30H,4,6,14-15H2,1-3H3/b7-5+
InChIKeyHOSWHYNAGJFLRG-FNORWQNLSA-N
MW444.49 g/mol
LogP6.83
Rot. Bonds7

About 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate

3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate (PubChem CID 162575478) has the molecular formula C26H27F3O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate.

Molecular Properties

Compound Name3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
PubChem CID162575478
Molecular FormulaC26H27F3O3
Molecular Weight444.49 g/mol
Exact Mass444.19
IUPAC Name3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate
SMILESC/C=C/c1cc(C(=O)OCCC(C)CCC)ccc1C#Cc1ccc(O)cc1C(F)(F)F
InChIInChI=1S/C26H27F3O3/c1-4-6-18(3)14-15-32-25(31)22-11-9-19(21(16-22)7-5-2)8-10-20-12-13-23(30)17-24(20)26(27,28)29/h5,7,9,11-13,16-18,30H,4,6,14-15H2,1-3H3/b7-5+
InChIKeyHOSWHYNAGJFLRG-FNORWQNLSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-methylbenzoate
CID 145059458
hexyl 3-fluoro-2-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 121271418
ethyl 3-(4-cyano-3,5-difluorophenyl)-4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 145059321
3-methylbutyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 63840621
ethyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[3-(tetrazol-1-yl)propyl]benzoate
CID 121271296
4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-2-methylbenzoic acid
CID 145059507
4-methylheptyl benzoate
CID 163114376
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-(3-methylbutoxycarbonyl)benzoic acid;propane
CID 142336643
3,7-dimethyloctyl 4-hydroxybenzoate
CID 139634402
butyl 3-fluoro-4-[(E)-prop-1-enyl]benzoate
CID 143073085

Frequently Asked Questions

What is the IUPAC name of 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate?
The IUPAC name of 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate (CID 162575478) is 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate.
What is the SMILES notation for 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate?
The canonical SMILES for 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate is C/C=C/c1cc(C(=O)OCCC(C)CCC)ccc1C#Cc1ccc(O)cc1C(F)(F)F.
What is the InChIKey of 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate?
The InChIKey is HOSWHYNAGJFLRG-FNORWQNLSA-N. The full InChI is InChI=1S/C26H27F3O3/c1-4-6-18(3)14-15-32-25(31)22-11-9-19(21(16-22)7-5-2)8-10-20-12-13-23(30)17-24(20)26(27,28)29/h5,7,9,11-13,16-18,30H,4,6,14-15H2,1-3H3/b7-5+.
What are the key properties of 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate?
3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate has a molecular weight of 444.49 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylhexyl 4-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]ethynyl]-3-[(E)-prop-1-enyl]benzoate is sourced from PubChem (CID 162575478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).