1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

C20H18ClNO3 — CID 110584457

IUPAC1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18ClNO3/c1-13(2)25-16-10-8-15(9-11-16)17-18(21)20(24)22(19(17)23)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyNOROJJYEVCNGMT-UHFFFAOYSA-N
MW355.82 g/mol
LogP3.99
Rot. Bonds5

About 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione

1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (PubChem CID 110584457) has the molecular formula C20H18ClNO3 and a molecular weight of 355.82 g/mol. Its IUPAC name is 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
PubChem CID110584457
Molecular FormulaC20H18ClNO3
Molecular Weight355.82 g/mol
Exact Mass355.10
IUPAC Name1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
SMILESCC(C)Oc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C20H18ClNO3/c1-13(2)25-16-10-8-15(9-11-16)17-18(21)20(24)22(19(17)23)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3
InChIKeyNOROJJYEVCNGMT-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[2-(4-methoxyphenoxy)ethyl]-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110584463
1-[(2-chlorophenyl)methyl]-3-hydroxy-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110582236
3-(N-methylanilino)-4-(4-propan-2-yloxyphenyl)-1-(pyridin-4-ylmethyl)pyrrole-2,5-dione
CID 110575054
N-[4-(1-benzyl-4-chloro-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110583553
3-chloro-4-(4-methylphenyl)-1-[(4-methylphenyl)methyl]pyrrole-2,5-dione
CID 110584186
3-benzylsulfanyl-4-(4-propan-2-yloxyphenyl)-1-(pyridin-3-ylmethyl)pyrrole-2,5-dione
CID 110575033
3-chloro-1-[[4-(dimethylamino)phenyl]methyl]-4-phenylpyrrole-2,5-dione
CID 69148011
3-chloro-1-[(4-chlorophenyl)methyl]-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110584580
3-chloro-1-[(3,4-dimethoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110583454
1-benzyl-3-(4-ethoxyphenyl)-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110546496
3-chloro-4-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)pyrrole-2,5-dione
CID 110584540
3-[benzyl(methyl)amino]-1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110574907

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The IUPAC name of 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione (CID 110584457) is 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione.
What is the SMILES notation for 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The canonical SMILES for 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is CC(C)Oc1ccc(C2=C(Cl)C(=O)N(Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
The InChIKey is NOROJJYEVCNGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO3/c1-13(2)25-16-10-8-15(9-11-16)17-18(21)20(24)22(19(17)23)12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3.
What are the key properties of 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione?
1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione has a molecular weight of 355.82 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-chloro-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione is sourced from PubChem (CID 110584457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).