methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

C40H32O12 — CID 10327418

IUPACmethyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc3cccc(C4=C(OC)/C(=C(\C(=O)OC)c5ccc(OC)cc5)OC4=O)c3c2)=C1OC)c1ccc(OC)cc1
InChIInChI=1S/C40H32O12/c1-45-25-16-12-22(13-17-25)29(37(41)49-5)35-33(47-3)31(39(43)51-35)24-11-10-21-8-7-9-27(28(21)20-24)32-34(48-4)36(52-40(32)44)30(38(42)50-6)23-14-18-26(46-2)19-15-23/h7-20H,1-6H3/b35-29+,36-30+
InChIKeyOMWFGOUCVJAPNR-ZRBLUKEISA-N
MW704.68 g/mol
LogP5.85
Rot. Bonds10

About methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate

methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate (PubChem CID 10327418) has the molecular formula C40H32O12 and a molecular weight of 704.68 g/mol. Its IUPAC name is methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
PubChem CID10327418
Molecular FormulaC40H32O12
Molecular Weight704.68 g/mol
Exact Mass704.19
IUPAC Namemethyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate
SMILESCOC(=O)/C(=C1/OC(=O)C(c2ccc3cccc(C4=C(OC)/C(=C(\C(=O)OC)c5ccc(OC)cc5)OC4=O)c3c2)=C1OC)c1ccc(OC)cc1
InChIInChI=1S/C40H32O12/c1-45-25-16-12-22(13-17-25)29(37(41)49-5)35-33(47-3)31(39(43)51-35)24-11-10-21-8-7-9-27(28(21)20-24)32-34(48-4)36(52-40(32)44)30(38(42)50-6)23-14-18-26(46-2)19-15-23/h7-20H,1-6H3/b35-29+,36-30+
InChIKeyOMWFGOUCVJAPNR-ZRBLUKEISA-N
XLogP5.85
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.68
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The IUPAC name of methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate (CID 10327418) is methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate.
What is the SMILES notation for methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The canonical SMILES for methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate is COC(=O)/C(=C1/OC(=O)C(c2ccc3cccc(C4=C(OC)/C(=C(\C(=O)OC)c5ccc(OC)cc5)OC4=O)c3c2)=C1OC)c1ccc(OC)cc1.
What is the InChIKey of methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
The InChIKey is OMWFGOUCVJAPNR-ZRBLUKEISA-N. The full InChI is InChI=1S/C40H32O12/c1-45-25-16-12-22(13-17-25)29(37(41)49-5)35-33(47-3)31(39(43)51-35)24-11-10-21-8-7-9-27(28(21)20-24)32-34(48-4)36(52-40(32)44)30(38(42)50-6)23-14-18-26(46-2)19-15-23/h7-20H,1-6H3/b35-29+,36-30+.
What are the key properties of methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate?
methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate has a molecular weight of 704.68 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[3-methoxy-4-[8-[(5E)-4-methoxy-5-[2-methoxy-1-(4-methoxyphenyl)-2-oxoethylidene]-2-oxofuran-3-yl]naphthalen-2-yl]-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 10327418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).