methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate

C38H33NO10S2 — CID 171063622

IUPACmethyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1c(OCc3ccccc3)cc(OS(=O)(=O)Cc3ccccc3)cc1OS(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C38H33NO10S2/c1-46-38(41)30-17-18-31-22-39(23-32(31)19-30)37(40)36-34(47-24-27-11-5-2-6-12-27)20-33(48-50(42,43)25-28-13-7-3-8-14-28)21-35(36)49-51(44,45)26-29-15-9-4-10-16-29/h2-21H,22-26H2,1H3
InChIKeyXQNLUJDNTUIHCL-UHFFFAOYSA-N
MW727.81 g/mol
LogP6.03
Rot. Bonds13

About methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate

methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate (PubChem CID 171063622) has the molecular formula C38H33NO10S2 and a molecular weight of 727.81 g/mol. Its IUPAC name is methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate
PubChem CID171063622
Molecular FormulaC38H33NO10S2
Molecular Weight727.81 g/mol
Exact Mass727.15
IUPAC Namemethyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CN(C(=O)c1c(OCc3ccccc3)cc(OS(=O)(=O)Cc3ccccc3)cc1OS(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C38H33NO10S2/c1-46-38(41)30-17-18-31-22-39(23-32(31)19-30)37(40)36-34(47-24-27-11-5-2-6-12-27)20-33(48-50(42,43)25-28-13-7-3-8-14-28)21-35(36)49-51(44,45)26-29-15-9-4-10-16-29/h2-21H,22-26H2,1H3
InChIKeyXQNLUJDNTUIHCL-UHFFFAOYSA-N
XLogP6.03
TPSA142.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.81
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindole-5-carboxylate
CID 46914878
2-(2,4-dihydroxy-6-phenylmethoxybenzoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 166486107
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
[2,4-bis(phenylmethoxy)-5-prop-1-en-2-ylphenyl]-[5-(2-methoxyethoxy)-1,3-dihydroisoindol-2-yl]methanone
CID 46915921
(2,4-dihydroxy-6-phenylmethoxyphenyl)-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 166485894
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 46914879
methyl 4-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 151712376
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
methyl 1-benzylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 47019071
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate?
The IUPAC name of methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate (CID 171063622) is methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate.
What is the SMILES notation for methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate?
The canonical SMILES for methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)CN(C(=O)c1c(OCc3ccccc3)cc(OS(=O)(=O)Cc3ccccc3)cc1OS(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate?
The InChIKey is XQNLUJDNTUIHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33NO10S2/c1-46-38(41)30-17-18-31-22-39(23-32(31)19-30)37(40)36-34(47-24-27-11-5-2-6-12-27)20-33(48-50(42,43)25-28-13-7-3-8-14-28)21-35(36)49-51(44,45)26-29-15-9-4-10-16-29/h2-21H,22-26H2,1H3.
What are the key properties of methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate?
methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate has a molecular weight of 727.81 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-bis(benzylsulfonyloxy)-6-phenylmethoxybenzoyl]-1,3-dihydroisoindole-5-carboxylate is sourced from PubChem (CID 171063622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).