phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate

C19H18BrF3O4 — CID 88581829

IUPACphenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCCCCOc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C19H18BrF3O4/c1-3-4-10-25-15-11-14(20)17(27-19(21,22)23)12(2)16(15)18(24)26-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3
InChIKeySOWPZFBVLYEBID-UHFFFAOYSA-N
MW447.25 g/mol
LogP6.05
Rot. Bonds7

About phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate

phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate (PubChem CID 88581829) has the molecular formula C19H18BrF3O4 and a molecular weight of 447.25 g/mol. Its IUPAC name is phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namephenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
PubChem CID88581829
Molecular FormulaC19H18BrF3O4
Molecular Weight447.25 g/mol
Exact Mass446.03
IUPAC Namephenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
SMILESCCCCOc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C19H18BrF3O4/c1-3-4-10-25-15-11-14(20)17(27-19(21,22)23)12(2)16(15)18(24)26-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3
InChIKeySOWPZFBVLYEBID-UHFFFAOYSA-N
XLogP6.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.25
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-bromo-6-methoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581877
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 4-bromo-2-methyl-6-(methyltetrasulfanyl)sulfonodithioyloxy-3-(trifluoromethoxy)benzoate
CID 90005204
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 121288056
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
CID 88581960

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The IUPAC name of phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate (CID 88581829) is phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The canonical SMILES for phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate is CCCCOc1cc(Br)c(OC(F)(F)F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
The InChIKey is SOWPZFBVLYEBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF3O4/c1-3-4-10-25-15-11-14(20)17(27-19(21,22)23)12(2)16(15)18(24)26-13-8-6-5-7-9-13/h5-9,11H,3-4,10H2,1-2H3.
What are the key properties of phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate?
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate has a molecular weight of 447.25 g/mol, XLogP of 6.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 88581829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).