6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one

C17H21NO3 — CID 142841544

IUPAC6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one
SMILESC/C=C(\C=C/c1ccc(/C(C)=C/N=C(C)C)c(=O)o1)OC
InChIInChI=1S/C17H21NO3/c1-6-14(20-5)7-8-15-9-10-16(17(19)21-15)13(4)11-18-12(2)3/h6-11H,1-5H3/b8-7-,13-11+,14-6+
InChIKeyCFOSPUHOGFASOR-WAYDHDOZSA-N
MW287.36 g/mol
LogP4.04
Rot. Bonds5

About 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one

6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one (PubChem CID 142841544) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one.

Molecular Properties

Compound Name6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one
PubChem CID142841544
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one
SMILESC/C=C(\C=C/c1ccc(/C(C)=C/N=C(C)C)c(=O)o1)OC
InChIInChI=1S/C17H21NO3/c1-6-14(20-5)7-8-15-9-10-16(17(19)21-15)13(4)11-18-12(2)3/h6-11H,1-5H3/b8-7-,13-11+,14-6+
InChIKeyCFOSPUHOGFASOR-WAYDHDOZSA-N
XLogP4.04
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Butyl benzo[c][1]benzazocine-9-carboxylate
CID 90942501

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one?
The IUPAC name of 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one (CID 142841544) is 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one.
What is the SMILES notation for 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one?
The canonical SMILES for 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one is C/C=C(\C=C/c1ccc(/C(C)=C/N=C(C)C)c(=O)o1)OC.
What is the InChIKey of 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one?
The InChIKey is CFOSPUHOGFASOR-WAYDHDOZSA-N. The full InChI is InChI=1S/C17H21NO3/c1-6-14(20-5)7-8-15-9-10-16(17(19)21-15)13(4)11-18-12(2)3/h6-11H,1-5H3/b8-7-,13-11+,14-6+.
What are the key properties of 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one?
6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one has a molecular weight of 287.36 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one is sourced from PubChem (CID 142841544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).