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

C28H30FNO3 — CID 58493287

IUPACphenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
SMILESCc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(CC(C)(C)C)C2
InChIInChI=1S/C28H30FNO3/c1-19-24(27(31)33-21-13-9-6-10-14-21)26(32-17-20-11-7-5-8-12-20)23-16-30(18-28(2,3)4)15-22(23)25(19)29/h5-14H,15-18H2,1-4H3
InChIKeyFHBYEPOMIDTFNN-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.29
Rot. Bonds6

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

phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate (PubChem CID 58493287) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
PubChem CID58493287
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Namephenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate
SMILESCc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(CC(C)(C)C)C2
InChIInChI=1S/C28H30FNO3/c1-19-24(27(31)33-21-13-9-6-10-14-21)26(32-17-20-11-7-5-8-12-20)23-16-30(18-28(2,3)4)15-22(23)25(19)29/h5-14H,15-18H2,1-4H3
InChIKeyFHBYEPOMIDTFNN-UHFFFAOYSA-N
XLogP6.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 7-fluoro-6-methyl-4-phenylmethoxy-2-prop-2-enyl-1,3-dihydroisoindole-5-carboxylate
CID 58493260
phenyl 2-cyclopentyl-5-fluoro-6-methyl-8-phenylmethoxy-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 58493277
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-2-(2-methoxyethyl)-6-methyl-1,3-dihydroisoindole-5-carboxylate
CID 70667225
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
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 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777

Frequently Asked Questions

What is the IUPAC name of phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate (CID 58493287) is phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate is Cc1c(F)c2c(c(OCc3ccccc3)c1C(=O)Oc1ccccc1)CN(CC(C)(C)C)C2.
What is the InChIKey of phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is FHBYEPOMIDTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-19-24(27(31)33-21-13-9-6-10-14-21)26(32-17-20-11-7-5-8-12-20)23-16-30(18-28(2,3)4)15-22(23)25(19)29/h5-14H,15-18H2,1-4H3.
What are the key properties of phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate?
phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 447.55 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(2,2-dimethylpropyl)-7-fluoro-6-methyl-4-phenylmethoxy-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 58493287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).