3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid

C19H22F3NO4 — CID 87353227

IUPAC3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(/C=C\CNC(=O)C(F)(F)F)cc(OCC2CCCCC2)c1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)18(26)23-8-4-7-14-9-15(17(24)25)11-16(10-14)27-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,23,26)(H,24,25)/b7-4-
InChIKeySUPQGZAWAQVAJA-DAXSKMNVSA-N
MW385.38 g/mol
LogP4.04
Rot. Bonds7

About 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid

3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid (PubChem CID 87353227) has the molecular formula C19H22F3NO4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid
PubChem CID87353227
Molecular FormulaC19H22F3NO4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid
SMILESO=C(O)c1cc(/C=C\CNC(=O)C(F)(F)F)cc(OCC2CCCCC2)c1
InChIInChI=1S/C19H22F3NO4/c20-19(21,22)18(26)23-8-4-7-14-9-15(17(24)25)11-16(10-14)27-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,23,26)(H,24,25)/b7-4-
InChIKeySUPQGZAWAQVAJA-DAXSKMNVSA-N
XLogP4.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid?
The IUPAC name of 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid (CID 87353227) is 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid.
What is the SMILES notation for 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid?
The canonical SMILES for 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid is O=C(O)c1cc(/C=C\CNC(=O)C(F)(F)F)cc(OCC2CCCCC2)c1.
What is the InChIKey of 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid?
The InChIKey is SUPQGZAWAQVAJA-DAXSKMNVSA-N. The full InChI is InChI=1S/C19H22F3NO4/c20-19(21,22)18(26)23-8-4-7-14-9-15(17(24)25)11-16(10-14)27-12-13-5-2-1-3-6-13/h4,7,9-11,13H,1-3,5-6,8,12H2,(H,23,26)(H,24,25)/b7-4-.
What are the key properties of 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid?
3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid has a molecular weight of 385.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylmethoxy)-5-[(Z)-3-[(2,2,2-trifluoroacetyl)amino]prop-1-enyl]benzoic acid is sourced from PubChem (CID 87353227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).