phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate

C23H28FNO4 — CID 70667225

IUPACphenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(CCOC)C2
InChIInChI=1S/C23H28FNO4/c1-4-5-12-28-22-19-15-25(11-13-27-3)14-18(19)21(24)16(2)20(22)23(26)29-17-9-7-6-8-10-17/h6-10H,4-5,11-15H2,1-3H3
InChIKeySAICWHMXDUJWHF-UHFFFAOYSA-N
MW401.48 g/mol
LogP4.49
Rot. Bonds9

About phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate

phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 70667225) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID70667225
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Namephenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(CCOC)C2
InChIInChI=1S/C23H28FNO4/c1-4-5-12-28-22-19-15-25(11-13-27-3)14-18(19)21(24)16(2)20(22)23(26)29-17-9-7-6-8-10-17/h6-10H,4-5,11-15H2,1-3H3
InChIKeySAICWHMXDUJWHF-UHFFFAOYSA-N
XLogP4.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.49
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 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
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 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 58493287
phenyl 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
phenyl 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
phenyl 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867

Frequently Asked Questions

What is the IUPAC name of phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate (CID 70667225) is phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate is CCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(CCOC)C2.
What is the InChIKey of phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is SAICWHMXDUJWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-4-5-12-28-22-19-15-25(11-13-27-3)14-18(19)21(24)16(2)20(22)23(26)29-17-9-7-6-8-10-17/h6-10H,4-5,11-15H2,1-3H3.
What are the key properties of phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate?
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 401.48 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 70667225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).