[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

C22H18O8 — CID 129022154

IUPAC[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESC=C1c2ccccc2C(=O)c2oc(C(=O)CC(=O)OC/C(OC=O)=C(\C)OC)cc21
InChIInChI=1S/C22H18O8/c1-12-14-6-4-5-7-15(14)21(26)22-16(12)8-18(30-22)17(24)9-20(25)28-10-19(29-11-23)13(2)27-3/h4-8,11H,1,9-10H2,2-3H3/b19-13-
InChIKeyMVEPYTJHFOVSJP-UYRXBGFRSA-N
MW410.38 g/mol
LogP3.05
Rot. Bonds8

About [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate

[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (PubChem CID 129022154) has the molecular formula C22H18O8 and a molecular weight of 410.38 g/mol. Its IUPAC name is [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.

Molecular Properties

Compound Name[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
PubChem CID129022154
Molecular FormulaC22H18O8
Molecular Weight410.38 g/mol
Exact Mass410.10
IUPAC Name[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate
SMILESC=C1c2ccccc2C(=O)c2oc(C(=O)CC(=O)OC/C(OC=O)=C(\C)OC)cc21
InChIInChI=1S/C22H18O8/c1-12-14-6-4-5-7-15(14)21(26)22-16(12)8-18(30-22)17(24)9-20(25)28-10-19(29-11-23)13(2)27-3/h4-8,11H,1,9-10H2,2-3H3/b19-13-
InChIKeyMVEPYTJHFOVSJP-UYRXBGFRSA-N
XLogP3.05
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The IUPAC name of [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate (CID 129022154) is [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate.
What is the SMILES notation for [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The canonical SMILES for [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is C=C1c2ccccc2C(=O)c2oc(C(=O)CC(=O)OC/C(OC=O)=C(\C)OC)cc21.
What is the InChIKey of [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
The InChIKey is MVEPYTJHFOVSJP-UYRXBGFRSA-N. The full InChI is InChI=1S/C22H18O8/c1-12-14-6-4-5-7-15(14)21(26)22-16(12)8-18(30-22)17(24)9-20(25)28-10-19(29-11-23)13(2)27-3/h4-8,11H,1,9-10H2,2-3H3/b19-13-.
What are the key properties of [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate?
[(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate has a molecular weight of 410.38 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-formyloxy-3-methoxybut-2-enyl] 3-(4-methylidene-9-oxobenzo[f][1]benzofuran-2-yl)-3-oxopropanoate is sourced from PubChem (CID 129022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).