2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid

C29H24O10 — CID 110206397

About 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid

2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid (PubChem CID 110206397) has the molecular formula C29H24O10 and a molecular weight of 532.50 g/mol. Its IUPAC name is 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
• PubChem CID: 110206397
• Molecular Formula: C29H24O10
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid
• SMILES: COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2C(c2ccccc2OCC(=O)O)CC(=O)O3)C1=O
• InChI: InChI=1S/C29H24O10/c1-34-21-13-23(36-3)22(35-2)10-15(21)11-24-28(33)17-8-9-20-27(29(17)39-24)18(12-26(32)38-20)16-6-4-5-7-19(16)37-14-25(30)31/h4-11,13,18H,12,14H2,1-3H3,(H,30,31)/b24-11-
• InChIKey: CQAJCFRGDPOLIC-MYKKPKGFSA-N
• XLogP: 4.23
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid (CID 110206397) is 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid is COc1cc(OC)c(OC)cc1/C=C1\Oc2c(ccc3c2C(c2ccccc2OCC(=O)O)CC(=O)O3)C1=O.

What is the InChIKey of 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?

The InChIKey is CQAJCFRGDPOLIC-MYKKPKGFSA-N. The full InChI is InChI=1S/C29H24O10/c1-34-21-13-23(36-3)22(35-2)10-15(21)11-24-28(33)17-8-9-20-27(29(17)39-24)18(12-26(32)38-20)16-6-4-5-7-19(16)37-14-25(30)31/h4-11,13,18H,12,14H2,1-3H3,(H,30,31)/b24-11-.

What are the key properties of 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid?

2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid has a molecular weight of 532.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2Z)-3,7-dioxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetic acid is sourced from PubChem (CID 110206397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).