1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione

C21H14ClNO2 — CID 101463222

IUPAC1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2cccc3ccccc23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H14ClNO2/c22-19-18(17-12-6-10-15-9-4-5-11-16(15)17)20(24)23(21(19)25)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyQNNJBXXWICGMPT-UHFFFAOYSA-N
MW347.80 g/mol
LogP4.36
Rot. Bonds3

About 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione

1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione (PubChem CID 101463222) has the molecular formula C21H14ClNO2 and a molecular weight of 347.80 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
PubChem CID101463222
Molecular FormulaC21H14ClNO2
Molecular Weight347.80 g/mol
Exact Mass347.07
IUPAC Name1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione
SMILESO=C1C(Cl)=C(c2cccc3ccccc23)C(=O)N1Cc1ccccc1
InChIInChI=1S/C21H14ClNO2/c22-19-18(17-12-6-10-15-9-4-5-11-16(15)17)20(24)23(21(19)25)13-14-7-2-1-3-8-14/h1-12H,13H2
InChIKeyQNNJBXXWICGMPT-UHFFFAOYSA-N
XLogP4.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-chloro-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 10806820
1-benzyl-3-chloro-4-(2-methoxyphenyl)pyrrole-2,5-dione
CID 110583813
1-benzyl-3-chloro-4-(2,4-dimethylphenyl)pyrrole-2,5-dione
CID 110584853
N-[4-(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110583553
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584457
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2,3-dinaphthalen-1-ylcyclohexa-2,5-diene-1,4-dione
CID 22501380
2-benzyl-6-phenylsulfanylbenzo[de]isoquinoline-1,3-dione
CID 2826542
2,5-dibenzylpyrrolo[3,4-c]pyrrole-4,6-dione
CID 12958495
1-benzyl-3-bromo-4-(2-ethylphenyl)pyrrole-2,5-dione
CID 71662302
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione (CID 101463222) is 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione is O=C1C(Cl)=C(c2cccc3ccccc23)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione?
The InChIKey is QNNJBXXWICGMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO2/c22-19-18(17-12-6-10-15-9-4-5-11-16(15)17)20(24)23(21(19)25)13-14-7-2-1-3-8-14/h1-12H,13H2.
What are the key properties of 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione?
1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione has a molecular weight of 347.80 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-naphthalen-1-ylpyrrole-2,5-dione is sourced from PubChem (CID 101463222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).