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

C17H20ClNO4 — CID 110583685

IUPAC3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C17H20ClNO4/c1-4-5-6-9-19-16(20)14(15(18)17(19)21)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyULNFJVFRVXSQCA-UHFFFAOYSA-N
MW337.80 g/mol
LogP3.21
Rot. Bonds7

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

3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione (PubChem CID 110583685) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
PubChem CID110583685
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione
SMILESCCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C17H20ClNO4/c1-4-5-6-9-19-16(20)14(15(18)17(19)21)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyULNFJVFRVXSQCA-UHFFFAOYSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.21
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-octylpyrrole-2,5-dione
CID 110583712
3-chloro-1-decyl-4-(3,4-dimethylphenyl)pyrrole-2,5-dione
CID 110582133
3-chloro-4-(3,4-dimethylphenyl)-1-octylpyrrole-2,5-dione
CID 110582139
3-(3,4-dimethoxyphenyl)-1-hexyl-4-propan-2-ylsulfanylpyrrole-2,5-dione
CID 110564495
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-chloro-1-decyl-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110584214
3-(3,4-dimethoxyphenyl)-4-(N-ethylanilino)-1-hexylpyrrole-2,5-dione
CID 110564488
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
1-butyl-3-(3,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110564063
3-(3,4-dimethoxyphenyl)-1-hexyl-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110564491

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione?
The IUPAC name of 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione (CID 110583685) is 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione.
What is the SMILES notation for 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione?
The canonical SMILES for 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione is CCCCCN1C(=O)C(Cl)=C(c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione?
The InChIKey is ULNFJVFRVXSQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-4-5-6-9-19-16(20)14(15(18)17(19)21)11-7-8-12(22-2)13(10-11)23-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione?
3-chloro-4-(3,4-dimethoxyphenyl)-1-pentylpyrrole-2,5-dione has a molecular weight of 337.80 g/mol, XLogP of 3.21, 7 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-pentylpyrrole-2,5-dione is sourced from PubChem (CID 110583685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).