methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate

C31H28N2O4 — CID 67307365

About methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate

methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 67307365) has the molecular formula C31H28N2O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

• Compound Name: methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
• PubChem CID: 67307365
• Molecular Formula: C31H28N2O4
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.20
• IUPAC Name: methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
• SMILES: COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)cc2C1=O
• InChI: InChI=1S/C31H28N2O4/c1-19(2)28(31(36)37-3)33-18-23-12-11-22(17-27(23)30(33)35)20-13-15-24(16-14-20)32-29(34)26-10-6-8-21-7-4-5-9-25(21)26/h4-17,19,28H,18H2,1-3H3,(H,32,34)
• InChIKey: YDHWZOFSYLTCEW-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?

The IUPAC name of methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate (CID 67307365) is methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate.

What is the SMILES notation for methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?

The canonical SMILES for methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is COC(=O)C(C(C)C)N1Cc2ccc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)cc2C1=O.

What is the InChIKey of methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?

The InChIKey is YDHWZOFSYLTCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4/c1-19(2)28(31(36)37-3)33-18-23-12-11-22(17-27(23)30(33)35)20-13-15-24(16-14-20)32-29(34)26-10-6-8-21-7-4-5-9-25(21)26/h4-17,19,28H,18H2,1-3H3,(H,32,34).

What are the key properties of methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate?

methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 492.58 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-methyl-2-[5-[4-(naphthalene-1-carbonylamino)phenyl]-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 67307365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).