3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione

C22H21ClN2O2 — CID 162355583

IUPAC3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione
SMILESO=C1C=C(C2CCCCCN2c2ccccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C22H21ClN2O2/c23-18-11-6-7-13-20(18)24-14-8-2-5-12-19(24)17-15-21(26)25(22(17)27)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15,19H,2,5,8,12,14H2
InChIKeyQOBZRJVEXNETTK-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.59
Rot. Bonds3

About 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione

3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione (PubChem CID 162355583) has the molecular formula C22H21ClN2O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione
PubChem CID162355583
Molecular FormulaC22H21ClN2O2
Molecular Weight380.88 g/mol
Exact Mass380.13
IUPAC Name3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione
SMILESO=C1C=C(C2CCCCCN2c2ccccc2Cl)C(=O)N1c1ccccc1
InChIInChI=1S/C22H21ClN2O2/c23-18-11-6-7-13-20(18)24-14-8-2-5-12-19(24)17-15-21(26)25(22(17)27)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15,19H,2,5,8,12,14H2
InChIKeyQOBZRJVEXNETTK-UHFFFAOYSA-N
XLogP4.59
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione (CID 162355583) is 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione is O=C1C=C(C2CCCCCN2c2ccccc2Cl)C(=O)N1c1ccccc1.
What is the InChIKey of 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione?
The InChIKey is QOBZRJVEXNETTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O2/c23-18-11-6-7-13-20(18)24-14-8-2-5-12-19(24)17-15-21(26)25(22(17)27)16-9-3-1-4-10-16/h1,3-4,6-7,9-11,13,15,19H,2,5,8,12,14H2.
What are the key properties of 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione?
3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione has a molecular weight of 380.88 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)azepan-2-yl]-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 162355583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).