3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione

C20H26ClNO4 — CID 110583712

IUPAC3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C20H26ClNO4/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)14-10-11-15(25-2)16(13-14)26-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyAFMNTMOIOXBOGD-UHFFFAOYSA-N
MW379.88 g/mol
LogP4.38
Rot. Bonds10

About 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione

3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione (PubChem CID 110583712) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
PubChem CID110583712
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C20H26ClNO4/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)14-10-11-15(25-2)16(13-14)26-3/h10-11,13H,4-9,12H2,1-3H3
InChIKeyAFMNTMOIOXBOGD-UHFFFAOYSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110583685
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
3-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214
3-chloro-4-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2,5-dione
CID 110583714
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]pyrrole-2,5-dione
CID 110583670
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110564488
3-chloro-1-decyl-4-[4-(2-methylpropoxy)phenyl]pyrrole-2,5-dione
CID 110582527
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491
3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-chloro-4-(3,4-dimethoxyphenyl)-1-[2-(1-methylindol-3-yl)ethyl]pyrrole-2,5-dione
CID 110583659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione (CID 110583712) is 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione?
The InChIKey is AFMNTMOIOXBOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO4/c1-4-5-6-7-8-9-12-22-19(23)17(18(21)20(22)24)14-10-11-15(25-2)16(13-14)26-3/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione?
3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione has a molecular weight of 379.88 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dimethoxyphenyl)-1-octylpyrrole-2,5-dione is sourced from PubChem (CID 110583712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).