(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione

C16H19NO3 — CID 134857730

IUPAC(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione
SMILESCCCC/C=C1\CC(=O)N(OCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3/c1-2-3-5-10-14-11-15(18)17(16(14)19)20-12-13-8-6-4-7-9-13/h4,6-10H,2-3,5,11-12H2,1H3/b14-10+
InChIKeyPJNVXDMSFGXOBS-GXDHUFHOSA-N
MW273.33 g/mol
LogP2.99
Rot. Bonds6

About (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione

(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione (PubChem CID 134857730) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione
PubChem CID134857730
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione
SMILESCCCC/C=C1\CC(=O)N(OCc2ccccc2)C1=O
InChIInChI=1S/C16H19NO3/c1-2-3-5-10-14-11-15(18)17(16(14)19)20-12-13-8-6-4-7-9-13/h4,6-10H,2-3,5,11-12H2,1H3/b14-10+
InChIKeyPJNVXDMSFGXOBS-GXDHUFHOSA-N
XLogP2.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione (CID 134857730) is (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione is CCCC/C=C1\CC(=O)N(OCc2ccccc2)C1=O.
What is the InChIKey of (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione?
The InChIKey is PJNVXDMSFGXOBS-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H19NO3/c1-2-3-5-10-14-11-15(18)17(16(14)19)20-12-13-8-6-4-7-9-13/h4,6-10H,2-3,5,11-12H2,1H3/b14-10+.
What are the key properties of (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione?
(3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione has a molecular weight of 273.33 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-pentylidene-1-phenylmethoxypyrrolidine-2,5-dione is sourced from PubChem (CID 134857730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).