(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate

C16H18O4 — CID 143163540

IUPAC(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/COC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C16H18O4/c1-4-6-13(7-5-12-18-2)16(17)20-15-10-8-14(19-3)9-11-15/h4-11H,1,12H2,2-3H3/b7-5-,13-6+
InChIKeyTWZIJBPLXNXITJ-IILXRZLBSA-N
MW274.32 g/mol
LogP2.92
Rot. Bonds7

About (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate

(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate (PubChem CID 143163540) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate
PubChem CID143163540
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/COC)C(=O)Oc1ccc(OC)cc1
InChIInChI=1S/C16H18O4/c1-4-6-13(7-5-12-18-2)16(17)20-15-10-8-14(19-3)9-11-15/h4-11H,1,12H2,2-3H3/b7-5-,13-6+
InChIKeyTWZIJBPLXNXITJ-IILXRZLBSA-N
XLogP2.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate?
The IUPAC name of (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate (CID 143163540) is (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/COC)C(=O)Oc1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate?
The InChIKey is TWZIJBPLXNXITJ-IILXRZLBSA-N. The full InChI is InChI=1S/C16H18O4/c1-4-6-13(7-5-12-18-2)16(17)20-15-10-8-14(19-3)9-11-15/h4-11H,1,12H2,2-3H3/b7-5-,13-6+.
What are the key properties of (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate?
(4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate has a molecular weight of 274.32 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2E)-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 143163540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).