[3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C29H24Cl2N2O4 — CID 66730174

About [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

[3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 66730174) has the molecular formula C29H24Cl2N2O4 and a molecular weight of 535.43 g/mol. Its IUPAC name is [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

• Compound Name: [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• PubChem CID: 66730174
• Molecular Formula: C29H24Cl2N2O4
• Molecular Weight: 535.43 g/mol
• Exact Mass: 534.11
• IUPAC Name: [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• SMILES: O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCc1cccc(N2C(O)c3ccccc3C2O)c1
• InChI: InChI=1S/C29H24Cl2N2O4/c30-23-12-6-13-24(31)27(23)32-25-14-4-1-8-19(25)16-26(34)37-17-18-7-5-9-20(15-18)33-28(35)21-10-2-3-11-22(21)29(33)36/h1-15,28-29,32,35-36H,16-17H2
• InChIKey: XBOJRDLJXOVFCO-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.43
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The IUPAC name of [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 66730174) is [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

What is the SMILES notation for [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The canonical SMILES for [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)OCc1cccc(N2C(O)c3ccccc3C2O)c1.

What is the InChIKey of [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The InChIKey is XBOJRDLJXOVFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N2O4/c30-23-12-6-13-24(31)27(23)32-25-14-4-1-8-19(25)16-26(34)37-17-18-7-5-9-20(15-18)33-28(35)21-10-2-3-11-22(21)29(33)36/h1-15,28-29,32,35-36H,16-17H2.

What are the key properties of [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

[3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 535.43 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)phenyl]methyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 66730174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).