(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide

C18H21NO3 — CID 11312593

IUPAC(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(Cc1ccccc1)OC/C=C/C(C)=O
InChIInChI=1S/C18H21NO3/c1-3-4-6-13-18(21)19(22-14-9-10-16(2)20)15-17-11-7-5-8-12-17/h3-13H,14-15H2,1-2H3/b4-3+,10-9+,13-6+
InChIKeyYHNWKJGOENYMKG-SSSCTALMSA-N
MW299.37 g/mol
LogP3.22
Rot. Bonds8

About (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide

(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide (PubChem CID 11312593) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide
PubChem CID11312593
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide
SMILESC/C=C/C=C/C(=O)N(Cc1ccccc1)OC/C=C/C(C)=O
InChIInChI=1S/C18H21NO3/c1-3-4-6-13-18(21)19(22-14-9-10-16(2)20)15-17-11-7-5-8-12-17/h3-13H,14-15H2,1-2H3/b4-3+,10-9+,13-6+
InChIKeyYHNWKJGOENYMKG-SSSCTALMSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide?
The IUPAC name of (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide (CID 11312593) is (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide.
What is the SMILES notation for (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide?
The canonical SMILES for (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide is C/C=C/C=C/C(=O)N(Cc1ccccc1)OC/C=C/C(C)=O.
What is the InChIKey of (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide?
The InChIKey is YHNWKJGOENYMKG-SSSCTALMSA-N. The full InChI is InChI=1S/C18H21NO3/c1-3-4-6-13-18(21)19(22-14-9-10-16(2)20)15-17-11-7-5-8-12-17/h3-13H,14-15H2,1-2H3/b4-3+,10-9+,13-6+.
What are the key properties of (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide?
(2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide has a molecular weight of 299.37 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-N-benzyl-N-[(E)-4-oxopent-2-enoxy]hexa-2,4-dienamide is sourced from PubChem (CID 11312593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).