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

C26H18O7 — CID 163024314

IUPAC4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
SMILESCOc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C26H18O7/c1-31-17-8-2-14(3-9-17)12-21-24(28)18-10-11-20-23(25(18)33-21)19(13-22(27)32-20)15-4-6-16(7-5-15)26(29)30/h2-12,19H,13H2,1H3,(H,29,30)
InChIKeyDFIKXMGJSUSADN-UHFFFAOYSA-N
MW442.42 g/mol
LogP4.45
Rot. Bonds4

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

4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (PubChem CID 163024314) has the molecular formula C26H18O7 and a molecular weight of 442.42 g/mol. Its IUPAC name is 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
PubChem CID163024314
Molecular FormulaC26H18O7
Molecular Weight442.42 g/mol
Exact Mass442.11
IUPAC Name4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
SMILESCOc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C26H18O7/c1-31-17-8-2-14(3-9-17)12-21-24(28)18-10-11-20-23(25(18)33-21)19(13-22(27)32-20)15-4-6-16(7-5-15)26(29)30/h2-12,19H,13H2,1H3,(H,29,30)
InChIKeyDFIKXMGJSUSADN-UHFFFAOYSA-N
XLogP4.45
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
[2,6-dimethoxy-4-[(2E,9S)-2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenyl] acetate
CID 99984054
4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163018952
(2Z,9S)-2-[(4-methoxyphenyl)methylidene]-9-(4-octoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99983839
(2Z,9R)-2-[(4-methoxyphenyl)methylidene]-9-(3-methoxy-4-propan-2-yloxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99995987
(2Z,9R)-9-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99988771
2-[(4-methoxyphenyl)methylidene]-9-(1-methylpyrazol-4-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163000128
(2Z,9R)-9-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99996616
9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163069735
(2Z,9S)-9-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991445
methyl 4-[(2Z,9R)-3,7-dioxo-2-[(3,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 125122894
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-9-(4-hydroxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 127252858

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The IUPAC name of 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (CID 163024314) is 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The canonical SMILES for 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is COc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)cc1.
What is the InChIKey of 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The InChIKey is DFIKXMGJSUSADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18O7/c1-31-17-8-2-14(3-9-17)12-21-24(28)18-10-11-20-23(25(18)33-21)19(13-22(27)32-20)15-4-6-16(7-5-15)26(29)30/h2-12,19H,13H2,1H3,(H,29,30).
What are the key properties of 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid has a molecular weight of 442.42 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is sourced from PubChem (CID 163024314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).