2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione

C21H16ClNO3 — CID 155541560

IUPAC2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(CCc1ccccc1Cl)C3=O
InChIInChI=1S/C21H16ClNO3/c1-26-19-8-4-6-14-11-16-17(12-15(14)19)21(25)23(20(16)24)10-9-13-5-2-3-7-18(13)22/h2-8,11-12H,9-10H2,1H3
InChIKeyOJDGGCVJKVLRIA-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.34
Rot. Bonds4

About 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione

2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione (PubChem CID 155541560) has the molecular formula C21H16ClNO3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
PubChem CID155541560
Molecular FormulaC21H16ClNO3
Molecular Weight365.82 g/mol
Exact Mass365.08
IUPAC Name2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione
SMILESCOc1cccc2cc3c(cc12)C(=O)N(CCc1ccccc1Cl)C3=O
InChIInChI=1S/C21H16ClNO3/c1-26-19-8-4-6-14-11-16-17(12-15(14)19)21(25)23(20(16)24)10-9-13-5-2-3-7-18(13)22/h2-8,11-12H,9-10H2,1H3
InChIKeyOJDGGCVJKVLRIA-UHFFFAOYSA-N
XLogP4.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.34
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 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The IUPAC name of 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione (CID 155541560) is 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione is COc1cccc2cc3c(cc12)C(=O)N(CCc1ccccc1Cl)C3=O.
What is the InChIKey of 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
The InChIKey is OJDGGCVJKVLRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3/c1-26-19-8-4-6-14-11-16-17(12-15(14)19)21(25)23(20(16)24)10-9-13-5-2-3-7-18(13)22/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione?
2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione has a molecular weight of 365.82 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)ethyl]-5-methoxybenzo[f]isoindole-1,3-dione is sourced from PubChem (CID 155541560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).