dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate

C34H24O11 — CID 163091497

About dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 163091497) has the molecular formula C34H24O11 and a molecular weight of 608.56 g/mol. Its IUPAC name is dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate
• PubChem CID: 163091497
• Molecular Formula: C34H24O11
• Molecular Weight: 608.56 g/mol
• Exact Mass: 608.13
• IUPAC Name: dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate
• SMILES: COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3ccc(-c5cc(C(=O)OC)cc(C(=O)OC)c5)o3)CC(=O)O4)C2=O)cc1
• InChI: InChI=1S/C34H24O11/c1-40-32(37)18-6-4-17(5-7-18)12-27-30(36)22-8-9-26-29(31(22)45-27)23(16-28(35)44-26)25-11-10-24(43-25)19-13-20(33(38)41-2)15-21(14-19)34(39)42-3/h4-15,23H,16H2,1-3H3
• InChIKey: KXXYVPGXBXEKTB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 144.64 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate?

The IUPAC name of dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate (CID 163091497) is dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate.

What is the SMILES notation for dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate?

The canonical SMILES for dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3ccc(-c5cc(C(=O)OC)cc(C(=O)OC)c5)o3)CC(=O)O4)C2=O)cc1.

What is the InChIKey of dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate?

The InChIKey is KXXYVPGXBXEKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24O11/c1-40-32(37)18-6-4-17(5-7-18)12-27-30(36)22-8-9-26-29(31(22)45-27)23(16-28(35)44-26)25-11-10-24(43-25)19-13-20(33(38)41-2)15-21(14-19)34(39)42-3/h4-15,23H,16H2,1-3H3.

What are the key properties of dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate?

dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 608.56 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 163091497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).