2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione

C22H18O6 — CID 121336220

IUPAC2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione
SMILESC=C(/C=C(\C=C/COC)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC
InChIInChI=1S/C22H18O6/c1-13(27-3)11-14(7-6-10-26-2)19(23)18-12-17-20(24)15-8-4-5-9-16(15)21(25)22(17)28-18/h4-9,11-12H,1,10H2,2-3H3/b7-6-,14-11+
InChIKeyONYVWKLWTPNUCX-CVWCMPNTSA-N
MW378.38 g/mol
LogP3.53
Rot. Bonds7

About 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione

2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione (PubChem CID 121336220) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione
PubChem CID121336220
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione
SMILESC=C(/C=C(\C=C/COC)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC
InChIInChI=1S/C22H18O6/c1-13(27-3)11-14(7-6-10-26-2)19(23)18-12-17-20(24)15-8-4-5-9-16(15)21(25)22(17)28-18/h4-9,11-12H,1,10H2,2-3H3/b7-6-,14-11+
InChIKeyONYVWKLWTPNUCX-CVWCMPNTSA-N
XLogP3.53
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione (CID 121336220) is 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione is C=C(/C=C(\C=C/COC)C(=O)c1cc2c(o1)C(=O)c1ccccc1C2=O)OC.
What is the InChIKey of 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione?
The InChIKey is ONYVWKLWTPNUCX-CVWCMPNTSA-N. The full InChI is InChI=1S/C22H18O6/c1-13(27-3)11-14(7-6-10-26-2)19(23)18-12-17-20(24)15-8-4-5-9-16(15)21(25)22(17)28-18/h4-9,11-12H,1,10H2,2-3H3/b7-6-,14-11+.
What are the key properties of 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione?
2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione has a molecular weight of 378.38 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-4-methoxy-2-[(Z)-3-methoxyprop-1-enyl]penta-2,4-dienoyl]benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 121336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).