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

C25H33NO4 — CID 70667245

IUPACphenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(OC)c(C)c1C(=O)Oc1ccccc1)CN([C@H](C)CC)C2
InChIInChI=1S/C25H33NO4/c1-6-8-14-29-24-21-16-26(17(3)7-2)15-20(21)23(28-5)18(4)22(24)25(27)30-19-12-10-9-11-13-19/h9-13,17H,6-8,14-16H2,1-5H3/t17-/m1/s1
InChIKeyRXTPEHQFDTVIJB-QGZVFWFLSA-N
MW411.54 g/mol
LogP5.52
Rot. Bonds9

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

phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate (PubChem CID 70667245) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
PubChem CID70667245
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namephenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(OC)c(C)c1C(=O)Oc1ccccc1)CN([C@H](C)CC)C2
InChIInChI=1S/C25H33NO4/c1-6-8-14-29-24-21-16-26(17(3)7-2)15-20(21)23(28-5)18(4)22(24)25(27)30-19-12-10-9-11-13-19/h9-13,17H,6-8,14-16H2,1-5H3/t17-/m1/s1
InChIKeyRXTPEHQFDTVIJB-QGZVFWFLSA-N
XLogP5.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.52
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'}

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

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Related Compounds

phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-fluoro-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667248
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
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 2-bromo-3-butoxy-6-chloro-5-methylpyridine-4-carboxylate
CID 88567667
phenyl 7-fluoro-2-(2-methoxyethyl)-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
CID 129054023
phenyl 5-butoxy-2,3-dimethylpyridine-4-carboxylate
CID 121290129
phenyl 3-bromo-2-butoxy-4-(3,4-dihydro-2H-pyrrol-5-yl)-5-fluoro-6-methylbenzoate
CID 88582085
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3,6-dimethoxy-2-methylbenzoate
CID 134955481

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate (CID 70667245) is phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate is CCCCOc1c2c(c(OC)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-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is RXTPEHQFDTVIJB-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H33NO4/c1-6-8-14-29-24-21-16-26(17(3)7-2)15-20(21)23(28-5)18(4)22(24)25(27)30-19-12-10-9-11-13-19/h9-13,17H,6-8,14-16H2,1-5H3/t17-/m1/s1.
What are the key properties of phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate?
phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 411.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2R)-butan-2-yl]-4-butoxy-7-methoxy-6-methyl-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 70667245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).