methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H35NO4 — CID 118679393

IUPACmethyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C31H35NO4/c1-19-13-15-23(16-14-19)25-20(2)24-18-32(17-22-11-9-8-10-12-22)29(33)26(24)21(3)27(25)28(30(34)35-7)36-31(4,5)6/h8-16,28H,17-18H2,1-7H3
InChIKeyBXPKJBLKKDMBJW-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.46
Rot. Bonds6

About methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118679393) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118679393
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Namemethyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccccc1)C2=O
InChIInChI=1S/C31H35NO4/c1-19-13-15-23(16-14-19)25-20(2)24-18-32(17-22-11-9-8-10-12-22)29(33)26(24)21(3)27(25)28(30(34)35-7)36-31(4,5)6/h8-16,28H,17-18H2,1-7H3
InChIKeyBXPKJBLKKDMBJW-UHFFFAOYSA-N
XLogP6.46
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118679393) is methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1-c1ccc(C)cc1)CN(Cc1ccccc1)C2=O.
What is the InChIKey of methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is BXPKJBLKKDMBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-19-13-15-23(16-14-19)25-20(2)24-18-32(17-22-11-9-8-10-12-22)29(33)26(24)21(3)27(25)28(30(34)35-7)36-31(4,5)6/h8-16,28H,17-18H2,1-7H3.
What are the key properties of methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 485.62 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-benzyl-4,7-dimethyl-6-(4-methylphenyl)-3-oxo-1H-isoindol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118679393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).