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

C30H20O8 — CID 163091821

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

4-[5-[2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid (PubChem CID 163091821) has the molecular formula C30H20O8 and a molecular weight of 508.48 g/mol. Its IUPAC name is 4-[5-[2-[(2-methoxyphenyl)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-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid
• PubChem CID: 163091821
• Molecular Formula: C30H20O8
• Molecular Weight: 508.48 g/mol
• Exact Mass: 508.12
• IUPAC Name: 4-[5-[2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid
• SMILES: COc1ccccc1C=C1Oc2c(ccc3c2C(c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O
• InChI: InChI=1S/C30H20O8/c1-35-21-5-3-2-4-18(21)14-25-28(32)19-10-11-24-27(29(19)38-25)20(15-26(31)37-24)23-13-12-22(36-23)16-6-8-17(9-7-16)30(33)34/h2-14,20H,15H2,1H3,(H,33,34)
• InChIKey: UDXAFPBXIIBTSO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 112.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.48
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-methoxyphenyl)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-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid (CID 163091821) is 4-[5-[2-[(2-methoxyphenyl)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-methoxyphenyl)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-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid is COc1ccccc1C=C1Oc2c(ccc3c2C(c2ccc(-c4ccc(C(=O)O)cc4)o2)CC(=O)O3)C1=O.

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

The InChIKey is UDXAFPBXIIBTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O8/c1-35-21-5-3-2-4-18(21)14-25-28(32)19-10-11-24-27(29(19)38-25)20(15-26(31)37-24)23-13-12-22(36-23)16-6-8-17(9-7-16)30(33)34/h2-14,20H,15H2,1H3,(H,33,34).

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

4-[5-[2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid has a molecular weight of 508.48 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 163091821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).