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

C22H24FNO3 — CID 88581867

IUPACphenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
SMILESCCCCOc1cc(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-3-4-13-26-19-14-17(18-11-8-12-24-18)21(23)15(2)20(19)22(25)27-16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
InChIKeyZEKNJFJUAHSTHY-UHFFFAOYSA-N
MW369.44 g/mol
LogP5.12
Rot. Bonds7

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

phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate (PubChem CID 88581867) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate.

Molecular Properties

Compound Namephenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
PubChem CID88581867
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namephenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
SMILESCCCCOc1cc(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-3-4-13-26-19-14-17(18-11-8-12-24-18)21(23)15(2)20(19)22(25)27-16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3
InChIKeyZEKNJFJUAHSTHY-UHFFFAOYSA-N
XLogP5.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.44
LogP ≤ 55.12
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 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 4-(5-aminopentanoyl)-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88582044
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
tert-butyl 2-[5-butoxy-2-(dimethylamino)-3-methyl-4-phenoxycarbonylphenyl]pyrrolidine-1-carboxylate
CID 88581864
phenyl 6-butoxy-2-methyl-4-(1-prop-2-enylpiperidin-2-yl)-3-(trifluoromethoxy)benzoate
CID 88582018
phenyl 6-butoxy-2-methyl-4-(4-propan-2-ylmorpholin-3-yl)-3-(trifluoromethyl)benzoate
CID 88581960
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
(4-cyclohexylphenyl) 2,3-difluoro-4-nonoxybenzoate
CID 54408431

Frequently Asked Questions

What is the IUPAC name of phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate?
The IUPAC name of phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate (CID 88581867) is phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate.
What is the SMILES notation for phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate?
The canonical SMILES for phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate is CCCCOc1cc(C2=NCCC2)c(F)c(C)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate?
The InChIKey is ZEKNJFJUAHSTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO3/c1-3-4-13-26-19-14-17(18-11-8-12-24-18)21(23)15(2)20(19)22(25)27-16-9-6-5-7-10-16/h5-7,9-10,14H,3-4,8,11-13H2,1-2H3.
What are the key properties of phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate?
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate has a molecular weight of 369.44 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate is sourced from PubChem (CID 88581867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).