methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

C29H24O9 — CID 163091665

IUPACmethyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C29H24O9/c1-33-21-14-23(35-3)22(34-2)12-18(21)19-13-25(30)37-20-10-9-17-27(31)24(38-28(17)26(19)20)11-15-5-7-16(8-6-15)29(32)36-4/h5-12,14,19H,13H2,1-4H3
InChIKeyXFQGYLRGVLTYIA-UHFFFAOYSA-N
MW516.50 g/mol
LogP4.56
Rot. Bonds6

About methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (PubChem CID 163091665) has the molecular formula C29H24O9 and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
PubChem CID163091665
Molecular FormulaC29H24O9
Molecular Weight516.50 g/mol
Exact Mass516.14
IUPAC Namemethyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1
InChIInChI=1S/C29H24O9/c1-33-21-14-23(35-3)22(34-2)12-18(21)19-13-25(30)37-20-10-9-17-27(31)24(38-28(17)26(19)20)11-15-5-7-16(8-6-15)29(32)36-4/h5-12,14,19H,13H2,1-4H3
InChIKeyXFQGYLRGVLTYIA-UHFFFAOYSA-N
XLogP4.56
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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
methyl 4-[(Z)-[(9S)-9-(3-hydroxyphenyl)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 125121922
dimethyl 5-[5-[2-[(4-methoxycarbonylphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]furan-2-yl]benzene-1,3-dicarboxylate
CID 163091497
methyl 4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoate
CID 163091151
2-benzylidene-9-(2-methoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 162879710
(2Z,9R)-9-(2-methoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99996616
4-[2-[(4-methoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]benzoic acid
CID 163024314
(2E,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(4-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 99991304
methyl 2-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3,7-dioxo-8,9-dihydrofuro[2,3-f]chromen-9-yl]phenoxy]acetate
CID 127252706
methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
CID 163091452
[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
(2E,9S)-2-benzylidene-9-(4-hydroxy-3,5-dimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 124877012

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (CID 163091665) is methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3cc(OC)c(OC)cc3OC)CC(=O)O4)C2=O)cc1.
What is the InChIKey of methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
The InChIKey is XFQGYLRGVLTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O9/c1-33-21-14-23(35-3)22(34-2)12-18(21)19-13-25(30)37-20-10-9-17-27(31)24(38-28(17)26(19)20)11-15-5-7-16(8-6-15)29(32)36-4/h5-12,14,19H,13H2,1-4H3.
What are the key properties of methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?
methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate has a molecular weight of 516.50 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3,7-dioxo-9-(2,4,5-trimethoxyphenyl)-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is sourced from PubChem (CID 163091665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).