4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid

C31H22O9 — CID 163009950

About 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid

4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid (PubChem CID 163009950) has the molecular formula C31H22O9 and a molecular weight of 538.51 g/mol. Its IUPAC name is 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid
• PubChem CID: 163009950
• Molecular Formula: C31H22O9
• Molecular Weight: 538.51 g/mol
• Exact Mass: 538.13
• IUPAC Name: 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c(OC)c1
• InChI: InChI=1S/C31H22O9/c1-36-19-8-7-18(25(14-19)37-2)13-26-29(33)20-9-10-24-28(30(20)40-26)21(15-27(32)39-24)23-12-11-22(38-23)16-3-5-17(6-4-16)31(34)35/h3-14,21H,15H2,1-2H3,(H,34,35)
• InChIKey: MDUQNXLUSFUXAB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 121.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid?

The IUPAC name of 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid (CID 163009950) is 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid.

What is the SMILES notation for 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid?

The canonical SMILES for 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid is COc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(-c5ccc(C(=O)O)cc5)o3)CC(=O)O4)C2=O)c(OC)c1.

What is the InChIKey of 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid?

The InChIKey is MDUQNXLUSFUXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O9/c1-36-19-8-7-18(25(14-19)37-2)13-26-29(33)20-9-10-24-28(30(20)40-26)21(15-27(32)39-24)23-12-11-22(38-23)16-3-5-17(6-4-16)31(34)35/h3-14,21H,15H2,1-2H3,(H,34,35).

What are the key properties of 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid?

4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid has a molecular weight of 538.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[(2,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 163009950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).