1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione

C17H17Cl2NO3 — CID 56607334

IUPAC1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC=CCOc1cc(N2C(=O)CC(=C(C)C)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-4-5-6-23-15-9-14(12(18)8-13(15)19)20-16(21)7-11(10(2)3)17(20)22/h4-5,8-9H,6-7H2,1-3H3
InChIKeyUQTOJDQNUKZHFB-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.55
Rot. Bonds4

About 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione

1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione (PubChem CID 56607334) has the molecular formula C17H17Cl2NO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
PubChem CID56607334
Molecular FormulaC17H17Cl2NO3
Molecular Weight354.23 g/mol
Exact Mass353.06
IUPAC Name1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
SMILESCC=CCOc1cc(N2C(=O)CC(=C(C)C)C2=O)c(Cl)cc1Cl
InChIInChI=1S/C17H17Cl2NO3/c1-4-5-6-23-15-9-14(12(18)8-13(15)19)20-16(21)7-11(10(2)3)17(20)22/h4-5,8-9H,6-7H2,1-3H3
InChIKeyUQTOJDQNUKZHFB-UHFFFAOYSA-N
XLogP4.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichloro-5-propoxyphenyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 76322810
2-(2,4-dichloro-5-ethoxyphenyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 76329991
2-(2,4-dichloro-5-prop-2-enoxyphenyl)-3-hydroxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 76322812
3-(2,4-Dichloro-5-prop-2-ynoxyphenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione
CID 14695620
1-(4-Chloro-2-fluoro-5-prop-2-ynoxyphenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769358
1-(4-Chloro-5-ethoxy-2-fluorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769359
1-(5-Butoxy-4-chloro-2-fluorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769360
1-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769361
1-(4-Chloro-5-cyclohexyloxy-2-fluorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769362
1-(4-Chloro-2-fluoro-5-prop-2-enoxyphenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769363
1-[4-Chloro-5-(2-chloroethoxy)-2-fluorophenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769364
1-[4-Chloro-2-fluoro-5-(2-hydroxyethoxy)phenyl]-3-propan-2-ylidenepyrrolidine-2,5-dione
CID 13769365

Frequently Asked Questions

What is the IUPAC name of 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione?
The IUPAC name of 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione (CID 56607334) is 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione.
What is the SMILES notation for 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione is CC=CCOc1cc(N2C(=O)CC(=C(C)C)C2=O)c(Cl)cc1Cl.
What is the InChIKey of 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione?
The InChIKey is UQTOJDQNUKZHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3/c1-4-5-6-23-15-9-14(12(18)8-13(15)19)20-16(21)7-11(10(2)3)17(20)22/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione?
1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione has a molecular weight of 354.23 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-but-2-enoxy-2,4-dichlorophenyl)-3-propan-2-ylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 56607334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).