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

C27H20O8 — CID 163018952

IUPAC4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
SMILESCOc1cccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c1OC
InChIInChI=1S/C27H20O8/c1-32-20-5-3-4-16(25(20)33-2)12-21-24(29)17-10-11-19-23(26(17)35-21)18(13-22(28)34-19)14-6-8-15(9-7-14)27(30)31/h3-12,18H,13H2,1-2H3,(H,30,31)
InChIKeyRKUFXHKFDMLOHE-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.46
Rot. Bonds5

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

4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (PubChem CID 163018952) has the molecular formula C27H20O8 and a molecular weight of 472.45 g/mol. Its IUPAC name is 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
PubChem CID163018952
Molecular FormulaC27H20O8
Molecular Weight472.45 g/mol
Exact Mass472.12
IUPAC Name4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
SMILESCOc1cccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c1OC
InChIInChI=1S/C27H20O8/c1-32-20-5-3-4-16(25(20)33-2)12-21-24(29)17-10-11-19-23(26(17)35-21)18(13-22(28)34-19)14-6-8-15(9-7-14)27(30)31/h3-12,18H,13H2,1-2H3,(H,30,31)
InChIKeyRKUFXHKFDMLOHE-UHFFFAOYSA-N
XLogP4.46
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2Z)-9-(1,3-benzodioxol-5-yl)-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102565175
(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99997753
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314
(2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 102564857
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
(2Z,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122258
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
4-[(2Z,9R)-2-[(2-chloro-6-fluorophenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 124848918
9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163089321
methyl 2-[2-methoxy-4-[(2Z,9S)-2-[(2-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
CID 126419069
2-[(2,3-dimethoxyphenyl)methylidene]-9-(1-methyl-2-oxoquinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163079688
(2Z,9S)-2-[(2,3-dimethoxyphenyl)methylidene]-9-(2-oxo-1H-quinolin-3-yl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99998041

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The IUPAC name of 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid (CID 163018952) is 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid.
What is the SMILES notation for 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The canonical SMILES for 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is COc1cccc(C=C2Oc3c(ccc4c3C(c3ccc(C(=O)O)cc3)CC(=O)O4)C2=O)c1OC.
What is the InChIKey of 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
The InChIKey is RKUFXHKFDMLOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O8/c1-32-20-5-3-4-16(25(20)33-2)12-21-24(29)17-10-11-19-23(26(17)35-21)18(13-22(28)34-19)14-6-8-15(9-7-14)27(30)31/h3-12,18H,13H2,1-2H3,(H,30,31).
What are the key properties of 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid?
4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid has a molecular weight of 472.45 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,3-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid is sourced from PubChem (CID 163018952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).