2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

C20H20ClNO2 — CID 652391

IUPAC2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2
InChIKeyGYXYSDLSMHXYGV-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.36
Rot. Bonds1

About 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione

2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (PubChem CID 652391) has the molecular formula C20H20ClNO2 and a molecular weight of 341.84 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
PubChem CID652391
Molecular FormulaC20H20ClNO2
Molecular Weight341.84 g/mol
Exact Mass341.12
IUPAC Name2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione
SMILESO=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2
InChIKeyGYXYSDLSMHXYGV-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The IUPAC name of 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione (CID 652391) is 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione.
What is the SMILES notation for 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The canonical SMILES for 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is O=C1C2C3CCCC3=C3CCCC3C2C(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
The InChIKey is GYXYSDLSMHXYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO2/c21-11-7-9-12(10-8-11)22-19(23)17-15-5-1-3-13(15)14-4-2-6-16(14)18(17)20(22)24/h7-10,15-18H,1-6H2.
What are the key properties of 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione?
2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione has a molecular weight of 341.84 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3a,3b,4,5,6,7,8,9,9a,9b-decahydro-as-indaceno[4,5-c]pyrrole-1,3-dione is sourced from PubChem (CID 652391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).