phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate

C26H32F3NO4 — CID 88581960

IUPACphenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
SMILESCCCCOc1cc(C2COCCN2C(C)C)c(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C26H32F3NO4/c1-5-6-13-33-22-15-20(21-16-32-14-12-30(21)17(2)3)24(26(27,28)29)18(4)23(22)25(31)34-19-10-8-7-9-11-19/h7-11,15,17,21H,5-6,12-14,16H2,1-4H3
InChIKeyROJIPPGDNICQCJ-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.19
Rot. Bonds8

About phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate

phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate (PubChem CID 88581960) has the molecular formula C26H32F3NO4 and a molecular weight of 479.54 g/mol. Its IUPAC name is phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namephenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
PubChem CID88581960
Molecular FormulaC26H32F3NO4
Molecular Weight479.54 g/mol
Exact Mass479.23
IUPAC Namephenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
SMILESCCCCOc1cc(C2COCCN2C(C)C)c(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C26H32F3NO4/c1-5-6-13-33-22-15-20(21-16-32-14-12-30(21)17(2)3)24(26(27,28)29)18(4)23(22)25(31)34-19-10-8-7-9-11-19/h7-11,15,17,21H,5-6,12-14,16H2,1-4H3
InChIKeyROJIPPGDNICQCJ-UHFFFAOYSA-N
XLogP6.19
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
CID 88581864
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 88581968
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
CID 134955481
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235

Frequently Asked Questions

What is the IUPAC name of phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate?
The IUPAC name of phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate (CID 88581960) is phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate.
What is the SMILES notation for phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate?
The canonical SMILES for phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate is CCCCOc1cc(C2COCCN2C(C)C)c(C(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate?
The InChIKey is ROJIPPGDNICQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3NO4/c1-5-6-13-33-22-15-20(21-16-32-14-12-30(21)17(2)3)24(26(27,28)29)18(4)23(22)25(31)34-19-10-8-7-9-11-19/h7-11,15,17,21H,5-6,12-14,16H2,1-4H3.
What are the key properties of phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate?
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate has a molecular weight of 479.54 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 88581960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).