phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate

C27H32F3NO4 — CID 88582018

IUPACphenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
SMILESC=CCN1CCCCC1c1cc(OCCCC)c(C(=O)Oc2ccccc2)c(C)c1OC(F)(F)F
InChIInChI=1S/C27H32F3NO4/c1-4-6-17-33-23-18-21(22-14-10-11-16-31(22)15-5-2)25(35-27(28,29)30)19(3)24(23)26(32)34-20-12-8-7-9-13-20/h5,7-9,12-13,18,22H,2,4,6,10-11,14-17H2,1,3H3
InChIKeyCPABFTFZQBSLSW-UHFFFAOYSA-N
MW491.55 g/mol
LogP7.00
Rot. Bonds10

About phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate

phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate (PubChem CID 88582018) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
PubChem CID88582018
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Namephenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
SMILESC=CCN1CCCCC1c1cc(OCCCC)c(C(=O)Oc2ccccc2)c(C)c1OC(F)(F)F
InChIInChI=1S/C27H32F3NO4/c1-4-6-17-33-23-18-21(22-14-10-11-16-31(22)15-5-2)25(35-27(28,29)30)19(3)24(23)26(32)34-20-12-8-7-9-13-20/h5,7-9,12-13,18,22H,2,4,6,10-11,14-17H2,1,3H3
InChIKeyCPABFTFZQBSLSW-UHFFFAOYSA-N
XLogP7.00
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
CID 134955481
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
CID 88581864
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
CID 88581960
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 167335852
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-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dihydroxy-2-methylbenzoate
CID 167336015
phenyl 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
2-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]piperidin-1-yl]acetic acid
CID 174645138
phenyl 3-methoxy-2-methyl-4-(4-methylmorpholin-3-yl)-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
CID 88581968

Frequently Asked Questions

What is the IUPAC name of phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate (CID 88582018) is phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate is C=CCN1CCCCC1c1cc(OCCCC)c(C(=O)Oc2ccccc2)c(C)c1OC(F)(F)F.
What is the InChIKey of phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate?
The InChIKey is CPABFTFZQBSLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-4-6-17-33-23-18-21(22-14-10-11-16-31(22)15-5-2)25(35-27(28,29)30)19(3)24(23)26(32)34-20-12-8-7-9-13-20/h5,7-9,12-13,18,22H,2,4,6,10-11,14-17H2,1,3H3.
What are the key properties of phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate?
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate has a molecular weight of 491.55 g/mol, XLogP of 7.00, 10 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-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 88582018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).