N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide

C13H18Cl2N2O4 — CID 144970726

IUPACN-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide
SMILESCCC(=O)NC(CCC(Cl)Cl)C(=O)N1CC(OC)=CC1=O
InChIInChI=1S/C13H18Cl2N2O4/c1-3-11(18)16-9(4-5-10(14)15)13(20)17-7-8(21-2)6-12(17)19/h6,9-10H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyGOPSQEIDSRQGSB-UHFFFAOYSA-N
MW337.20 g/mol
LogP1.36
Rot. Bonds7

About N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide

N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide (PubChem CID 144970726) has the molecular formula C13H18Cl2N2O4 and a molecular weight of 337.20 g/mol. Its IUPAC name is N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide.

Molecular Properties

Compound NameN-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide
PubChem CID144970726
Molecular FormulaC13H18Cl2N2O4
Molecular Weight337.20 g/mol
Exact Mass336.06
IUPAC NameN-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide
SMILESCCC(=O)NC(CCC(Cl)Cl)C(=O)N1CC(OC)=CC1=O
InChIInChI=1S/C13H18Cl2N2O4/c1-3-11(18)16-9(4-5-10(14)15)13(20)17-7-8(21-2)6-12(17)19/h6,9-10H,3-5,7H2,1-2H3,(H,16,18)
InChIKeyGOPSQEIDSRQGSB-UHFFFAOYSA-N
XLogP1.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide?
The IUPAC name of N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide (CID 144970726) is N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide.
What is the SMILES notation for N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide?
The canonical SMILES for N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide is CCC(=O)NC(CCC(Cl)Cl)C(=O)N1CC(OC)=CC1=O.
What is the InChIKey of N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide?
The InChIKey is GOPSQEIDSRQGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4/c1-3-11(18)16-9(4-5-10(14)15)13(20)17-7-8(21-2)6-12(17)19/h6,9-10H,3-5,7H2,1-2H3,(H,16,18).
What are the key properties of N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide?
N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide has a molecular weight of 337.20 g/mol, XLogP of 1.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]propanamide is sourced from PubChem (CID 144970726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).