N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide

C15H17Cl3N2O4 — CID 144970733

IUPACN-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide
SMILESC#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1CC(OC)=CC1=O
InChIInChI=1S/C15H17Cl3N2O4/c1-3-4-5-12(21)19-11(6-7-15(16,17)18)14(23)20-9-10(24-2)8-13(20)22/h1,8,11H,4-7,9H2,2H3,(H,19,21)
InChIKeyLRDGZLLVXOIDMP-UHFFFAOYSA-N
MW395.67 g/mol
LogP1.93
Rot. Bonds7

About N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide

N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide (PubChem CID 144970733) has the molecular formula C15H17Cl3N2O4 and a molecular weight of 395.67 g/mol. Its IUPAC name is N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide.

Molecular Properties

Compound NameN-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide
PubChem CID144970733
Molecular FormulaC15H17Cl3N2O4
Molecular Weight395.67 g/mol
Exact Mass394.03
IUPAC NameN-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide
SMILESC#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1CC(OC)=CC1=O
InChIInChI=1S/C15H17Cl3N2O4/c1-3-4-5-12(21)19-11(6-7-15(16,17)18)14(23)20-9-10(24-2)8-13(20)22/h1,8,11H,4-7,9H2,2H3,(H,19,21)
InChIKeyLRDGZLLVXOIDMP-UHFFFAOYSA-N
XLogP1.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide?
The IUPAC name of N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide (CID 144970733) is N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide.
What is the SMILES notation for N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide?
The canonical SMILES for N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide is C#CCCC(=O)NC(CCC(Cl)(Cl)Cl)C(=O)N1CC(OC)=CC1=O.
What is the InChIKey of N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide?
The InChIKey is LRDGZLLVXOIDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl3N2O4/c1-3-4-5-12(21)19-11(6-7-15(16,17)18)14(23)20-9-10(24-2)8-13(20)22/h1,8,11H,4-7,9H2,2H3,(H,19,21).
What are the key properties of N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide?
N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide has a molecular weight of 395.67 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5,5-trichloro-1-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-1-oxopentan-2-yl]pent-4-ynamide is sourced from PubChem (CID 144970733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).