[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate

C21H14O6 — CID 629346

IUPAC[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1
InChIInChI=1S/C21H14O6/c1-11-9-18(23)27-21-15(11)7-8-16-19(21)20(24)17(26-16)10-13-3-5-14(6-4-13)25-12(2)22/h3-10H,1-2H3
InChIKeyWUOJTLTXOANKDV-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.64
Rot. Bonds2

About [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate

[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate (PubChem CID 629346) has the molecular formula C21H14O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate
PubChem CID629346
Molecular FormulaC21H14O6
Molecular Weight362.34 g/mol
Exact Mass362.08
IUPAC Name[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C=C2Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1
InChIInChI=1S/C21H14O6/c1-11-9-18(23)27-21-15(11)7-8-16-19(21)20(24)17(26-16)10-13-3-5-14(6-4-13)25-12(2)22/h3-10H,1-2H3
InChIKeyWUOJTLTXOANKDV-UHFFFAOYSA-N
XLogP3.64
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8E)-8-[(4-chlorophenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 5390931
8-[(4-hydroxy-3-methoxyphenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 6618517
(8Z)-8-[(3-ethoxy-4-hydroxyphenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 162676744
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] propanoate
CID 95015803
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398401
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
[(2Z)-4-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 5-bromo-1-benzofuran-2-carboxylate
CID 95398408
[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate
CID 10593080
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate (CID 629346) is [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(C=C2Oc3ccc4c(C)cc(=O)oc4c3C2=O)cc1.
What is the InChIKey of [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate?
The InChIKey is WUOJTLTXOANKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O6/c1-11-9-18(23)27-21-15(11)7-8-16-19(21)20(24)17(26-16)10-13-3-5-14(6-4-13)25-12(2)22/h3-10H,1-2H3.
What are the key properties of [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate?
[4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate has a molecular weight of 362.34 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methyl-2,9-dioxofuro[2,3-h]chromen-8-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 629346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).