phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate

C24H30FNO3 — CID 70667248

IUPACphenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN([C@H](C)CC)C2
InChIInChI=1S/C24H30FNO3/c1-5-7-13-28-23-20-15-26(16(3)6-2)14-19(20)22(25)17(4)21(23)24(27)29-18-11-9-8-10-12-18/h8-12,16H,5-7,13-15H2,1-4H3/t16-/m1/s1
InChIKeyDHUIPZVIUIJRMV-MRXNPFEDSA-N
MW399.51 g/mol
LogP5.65
Rot. Bonds8

About phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate

phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 70667248) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID70667248
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Namephenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN([C@H](C)CC)C2
InChIInChI=1S/C24H30FNO3/c1-5-7-13-28-23-20-15-26(16(3)6-2)14-19(20)22(25)17(4)21(23)24(27)29-18-11-9-8-10-12-18/h8-12,16H,5-7,13-15H2,1-4H3/t16-/m1/s1
InChIKeyDHUIPZVIUIJRMV-MRXNPFEDSA-N
XLogP5.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 55.65
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 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667245
phenyl 4-butoxy-7-fluoro-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 2-[(2S)-butan-2-yl]-8-fluoro-7-methyl-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58493398
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
CID 70667235
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
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 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 6-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-3-fluoro-2-methylbenzoate
CID 88581867
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate (CID 70667248) is phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate is CCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN([C@H](C)CC)C2.
What is the InChIKey of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is DHUIPZVIUIJRMV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-5-7-13-28-23-20-15-26(16(3)6-2)14-19(20)22(25)17(4)21(23)24(27)29-18-11-9-8-10-12-18/h8-12,16H,5-7,13-15H2,1-4H3/t16-/m1/s1.
What are the key properties of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate?
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 70667248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).