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

C25H30FNO4 — CID 70667235

IUPACphenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(C[C@H]1CCCO1)C2
InChIInChI=1S/C25H30FNO4/c1-3-4-12-30-24-21-16-27(14-19-11-8-13-29-19)15-20(21)23(26)17(2)22(24)25(28)31-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3/t19-/m1/s1
InChIKeyVVPOEXPSKONTFF-LJQANCHMSA-N
MW427.52 g/mol
LogP5.03
Rot. Bonds8

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

phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate (PubChem CID 70667235) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namephenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
PubChem CID70667235
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Namephenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(C[C@H]1CCCO1)C2
InChIInChI=1S/C25H30FNO4/c1-3-4-12-30-24-21-16-27(14-19-11-8-13-29-19)15-20(21)23(26)17(2)22(24)25(28)31-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3/t19-/m1/s1
InChIKeyVVPOEXPSKONTFF-LJQANCHMSA-N
XLogP5.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.03
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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Frequently Asked Questions

What is the IUPAC name of phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate (CID 70667235) is phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate is CCCCOc1c2c(c(F)c(C)c1C(=O)Oc1ccccc1)CN(C[C@H]1CCCO1)C2.
What is the InChIKey of phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is VVPOEXPSKONTFF-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-3-4-12-30-24-21-16-27(14-19-11-8-13-29-19)15-20(21)23(26)17(2)22(24)25(28)31-18-9-6-5-7-10-18/h5-7,9-10,19H,3-4,8,11-16H2,1-2H3/t19-/m1/s1.
What are the key properties of phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate?
phenyl 4-butoxy-7-fluoro-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 5.03, 8 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-6-methyl-2-[[(2R)-oxolan-2-yl]methyl]-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 70667235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).