[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate

C28H18O8 — CID 16745510

IUPAC[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H18O8/c1-32-23-13-19-14-25(33-20-10-8-18-9-12-27(30)34-21(18)15-20)28(31)36-22(19)16-24(23)35-26(29)11-7-17-5-3-2-4-6-17/h2-16H,1H3/b11-7+
InChIKeyBYEWVAFGPDOITI-YRNVUSSQSA-N
MW482.44 g/mol
LogP5.32
Rot. Bonds6

About [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate

[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 16745510) has the molecular formula C28H18O8 and a molecular weight of 482.44 g/mol. Its IUPAC name is [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID16745510
Molecular FormulaC28H18O8
Molecular Weight482.44 g/mol
Exact Mass482.10
IUPAC Name[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate
SMILESCOc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)/C=C/c1ccccc1
InChIInChI=1S/C28H18O8/c1-32-23-13-19-14-25(33-20-10-8-18-9-12-27(30)34-21(18)15-20)28(31)36-22(19)16-24(23)35-26(29)11-7-17-5-3-2-4-6-17/h2-16H,1H3/b11-7+
InChIKeyBYEWVAFGPDOITI-YRNVUSSQSA-N
XLogP5.32
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate (CID 16745510) is [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate is COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(=O)/C=C/c1ccccc1.
What is the InChIKey of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is BYEWVAFGPDOITI-YRNVUSSQSA-N. The full InChI is InChI=1S/C28H18O8/c1-32-23-13-19-14-25(33-20-10-8-18-9-12-27(30)34-21(18)15-20)28(31)36-22(19)16-24(23)35-26(29)11-7-17-5-3-2-4-6-17/h2-16H,1H3/b11-7+.
What are the key properties of [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate?
[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 482.44 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 16745510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).