1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione

C21H30N2O4 — CID 19968755

IUPAC1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione
SMILESCCCCC(CC)(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C21H30N2O4/c1-5-7-9-21(6-2,14-23-18(25)13-16(4)20(23)27)10-8-11-22-17(24)12-15(3)19(22)26/h12-13H,5-11,14H2,1-4H3
InChIKeyXCHPQRNTPYLFQN-UHFFFAOYSA-N
MW374.48 g/mol
LogP2.98
Rot. Bonds10

About 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione

1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione (PubChem CID 19968755) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione
PubChem CID19968755
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione
SMILESCCCCC(CC)(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O
InChIInChI=1S/C21H30N2O4/c1-5-7-9-21(6-2,14-23-18(25)13-16(4)20(23)27)10-8-11-22-17(24)12-15(3)19(22)26/h12-13H,5-11,14H2,1-4H3
InChIKeyXCHPQRNTPYLFQN-UHFFFAOYSA-N
XLogP2.98
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione (CID 19968755) is 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione is CCCCC(CC)(CCCN1C(=O)C=C(C)C1=O)CN1C(=O)C=C(C)C1=O.
What is the InChIKey of 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione?
The InChIKey is XCHPQRNTPYLFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-7-9-21(6-2,14-23-18(25)13-16(4)20(23)27)10-8-11-22-17(24)12-15(3)19(22)26/h12-13H,5-11,14H2,1-4H3.
What are the key properties of 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione?
1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione has a molecular weight of 374.48 g/mol, XLogP of 2.98, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-4-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]octyl]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 19968755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).