[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

C28H28O5 — CID 126634467

IUPAC[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)Oc1ccc(Oc2ccc(OC(O)C(/C=C\C)=C/C=C)cc2)cc1
InChIInChI=1S/C28H28O5/c1-5-9-21(10-6-2)27(29)32-25-17-13-23(14-18-25)31-24-15-19-26(20-16-24)33-28(30)22(11-7-3)12-8-4/h5-20,27,29H,1,3H2,2,4H3/b10-6-,12-8-,21-9+,22-11+
InChIKeyYKUHAXHNYIXTAA-KWPHCCJUSA-N
MW444.53 g/mol
LogP6.46
Rot. Bonds11

About [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate

[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (PubChem CID 126634467) has the molecular formula C28H28O5 and a molecular weight of 444.53 g/mol. Its IUPAC name is [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.

Molecular Properties

Compound Name[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
PubChem CID126634467
Molecular FormulaC28H28O5
Molecular Weight444.53 g/mol
Exact Mass444.19
IUPAC Name[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate
SMILESC=C/C=C(\C=C/C)C(=O)Oc1ccc(Oc2ccc(OC(O)C(/C=C\C)=C/C=C)cc2)cc1
InChIInChI=1S/C28H28O5/c1-5-9-21(10-6-2)27(29)32-25-17-13-23(14-18-25)31-24-15-19-26(20-16-24)33-28(30)22(11-7-3)12-8-4/h5-20,27,29H,1,3H2,2,4H3/b10-6-,12-8-,21-9+,22-11+
InChIKeyYKUHAXHNYIXTAA-KWPHCCJUSA-N
XLogP6.46
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The IUPAC name of [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate (CID 126634467) is [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate.
What is the SMILES notation for [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The canonical SMILES for [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is C=C/C=C(\C=C/C)C(=O)Oc1ccc(Oc2ccc(OC(O)C(/C=C\C)=C/C=C)cc2)cc1.
What is the InChIKey of [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
The InChIKey is YKUHAXHNYIXTAA-KWPHCCJUSA-N. The full InChI is InChI=1S/C28H28O5/c1-5-9-21(10-6-2)27(29)32-25-17-13-23(14-18-25)31-24-15-19-26(20-16-24)33-28(30)22(11-7-3)12-8-4/h5-20,27,29H,1,3H2,2,4H3/b10-6-,12-8-,21-9+,22-11+.
What are the key properties of [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate?
[4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate has a molecular weight of 444.53 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2E)-1-hydroxy-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]phenoxy]phenyl] (2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoate is sourced from PubChem (CID 126634467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).