phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate

C22H23BrFNO3 — CID 88582085

IUPACphenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
SMILESCCCCOc1c(Br)c(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H23BrFNO3/c1-3-4-13-27-21-17(22(26)28-15-9-6-5-7-10-15)14(2)20(24)18(19(21)23)16-11-8-12-25-16/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyFLCYVOYGIRNECX-UHFFFAOYSA-N
MW448.33 g/mol
LogP5.88
Rot. Bonds7

About phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate

phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate (PubChem CID 88582085) has the molecular formula C22H23BrFNO3 and a molecular weight of 448.33 g/mol. Its IUPAC name is phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate.

Molecular Properties

Compound Namephenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
PubChem CID88582085
Molecular FormulaC22H23BrFNO3
Molecular Weight448.33 g/mol
Exact Mass447.08
IUPAC Namephenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
SMILESCCCCOc1c(Br)c(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H23BrFNO3/c1-3-4-13-27-21-17(22(26)28-15-9-6-5-7-10-15)14(2)20(24)18(19(21)23)16-11-8-12-25-16/h5-7,9-10H,3-4,8,11-13H2,1-2H3
InChIKeyFLCYVOYGIRNECX-UHFFFAOYSA-N
XLogP5.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 55.88
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 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
3-[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-butoxy-6-fluoro-5-methyl-4-phenoxycarbonylphenyl]-2-[prop-2-enyl(propyl)amino]propanoic acid
CID 90005223
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226

Frequently Asked Questions

What is the IUPAC name of phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate?
The IUPAC name of phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate (CID 88582085) is phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate.
What is the SMILES notation for phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate?
The canonical SMILES for phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate is CCCCOc1c(Br)c(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate?
The InChIKey is FLCYVOYGIRNECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFNO3/c1-3-4-13-27-21-17(22(26)28-15-9-6-5-7-10-15)14(2)20(24)18(19(21)23)16-11-8-12-25-16/h5-7,9-10H,3-4,8,11-13H2,1-2H3.
What are the key properties of phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate?
phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate has a molecular weight of 448.33 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate is sourced from PubChem (CID 88582085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).