4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde

C18H19NO3 — CID 10379878

IUPAC4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde
SMILESC/C=C/CN(Cc1ccccc1)c1cc(C)oc(=O)c1C=O
InChIInChI=1S/C18H19NO3/c1-3-4-10-19(12-15-8-6-5-7-9-15)17-11-14(2)22-18(21)16(17)13-20/h3-9,11,13H,10,12H2,1-2H3/b4-3+
InChIKeyGKFMWPIBKOGVHS-ONEGZZNKSA-N
MW297.35 g/mol
LogP3.34
Rot. Bonds6

About 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde

4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde (PubChem CID 10379878) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde.

Molecular Properties

Compound Name4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde
PubChem CID10379878
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde
SMILESC/C=C/CN(Cc1ccccc1)c1cc(C)oc(=O)c1C=O
InChIInChI=1S/C18H19NO3/c1-3-4-10-19(12-15-8-6-5-7-9-15)17-11-14(2)22-18(21)16(17)13-20/h3-9,11,13H,10,12H2,1-2H3/b4-3+
InChIKeyGKFMWPIBKOGVHS-ONEGZZNKSA-N
XLogP3.34
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde?
The IUPAC name of 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde (CID 10379878) is 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde.
What is the SMILES notation for 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde?
The canonical SMILES for 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde is C/C=C/CN(Cc1ccccc1)c1cc(C)oc(=O)c1C=O.
What is the InChIKey of 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde?
The InChIKey is GKFMWPIBKOGVHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-3-4-10-19(12-15-8-6-5-7-9-15)17-11-14(2)22-18(21)16(17)13-20/h3-9,11,13H,10,12H2,1-2H3/b4-3+.
What are the key properties of 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde?
4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde has a molecular weight of 297.35 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(E)-but-2-enyl]amino]-6-methyl-2-oxopyran-3-carbaldehyde is sourced from PubChem (CID 10379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).