methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate

C31H31NO4 — CID 16746379

IUPACmethyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIInChI=1S/C31H31NO4/c1-20-8-7-11-25-28(20)30(33)32(19-21-9-5-4-6-10-21)29(25)26-18-24(16-17-27(26)35-2)22-12-14-23(15-13-22)31(34)36-3/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1
InChIKeyDBZJHEYHUYZQMI-SBJBRADRSA-N
MW481.59 g/mol
LogP6.06
Rot. Bonds6

About methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate

methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate (PubChem CID 16746379) has the molecular formula C31H31NO4 and a molecular weight of 481.59 g/mol. Its IUPAC name is methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate
PubChem CID16746379
Molecular FormulaC31H31NO4
Molecular Weight481.59 g/mol
Exact Mass481.23
IUPAC Namemethyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1
InChIInChI=1S/C31H31NO4/c1-20-8-7-11-25-28(20)30(33)32(19-21-9-5-4-6-10-21)29(25)26-18-24(16-17-27(26)35-2)22-12-14-23(15-13-22)31(34)36-3/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1
InChIKeyDBZJHEYHUYZQMI-SBJBRADRSA-N
XLogP6.06
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate?
The IUPAC name of methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate (CID 16746379) is methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate?
The canonical SMILES for methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate is COC(=O)c1ccc(-c2ccc(OC)c([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c2)cc1.
What is the InChIKey of methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate?
The InChIKey is DBZJHEYHUYZQMI-SBJBRADRSA-N. The full InChI is InChI=1S/C31H31NO4/c1-20-8-7-11-25-28(20)30(33)32(19-21-9-5-4-6-10-21)29(25)26-18-24(16-17-27(26)35-2)22-12-14-23(15-13-22)31(34)36-3/h4-7,9-18,20,25,28-29H,8,19H2,1-3H3/t20-,25+,28+,29-/m1/s1.
What are the key properties of methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate?
methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate has a molecular weight of 481.59 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-4-methoxyphenyl]benzoate is sourced from PubChem (CID 16746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).