2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione

C23H19ClN2O4 — CID 98353776

IUPAC2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C23H19ClN2O4/c1-12-10-14(25-20(27)15-4-2-3-5-16(15)21(25)28)7-9-19(12)26-22(29)17-8-6-13(24)11-18(17)23(26)30/h6-11,15-16H,2-5H2,1H3/t15-,16-/m1/s1
InChIKeyKBDCZGMPJXPZEI-HZPDHXFCSA-N
MW422.87 g/mol
LogP4.13
Rot. Bonds2

About 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione

2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione (PubChem CID 98353776) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione
PubChem CID98353776
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione
SMILESCc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C23H19ClN2O4/c1-12-10-14(25-20(27)15-4-2-3-5-16(15)21(25)28)7-9-19(12)26-22(29)17-8-6-13(24)11-18(17)23(26)30/h6-11,15-16H,2-5H2,1H3/t15-,16-/m1/s1
InChIKeyKBDCZGMPJXPZEI-HZPDHXFCSA-N
XLogP4.13
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione (CID 98353776) is 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione is Cc1cc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
The InChIKey is KBDCZGMPJXPZEI-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H19ClN2O4/c1-12-10-14(25-20(27)15-4-2-3-5-16(15)21(25)28)7-9-19(12)26-22(29)17-8-6-13(24)11-18(17)23(26)30/h6-11,15-16H,2-5H2,1H3/t15-,16-/m1/s1.
What are the key properties of 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione?
2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione has a molecular weight of 422.87 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-2-methylphenyl]-5-chloroisoindole-1,3-dione is sourced from PubChem (CID 98353776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).