methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate

C22H14O5 — CID 126396802

IUPACmethyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1
InChIInChI=1S/C22H14O5/c1-26-22(25)14-6-4-5-13(11-14)19-10-9-15(27-19)12-18-20(23)16-7-2-3-8-17(16)21(18)24/h2-12H,1H3
InChIKeyOLVGFSLSKNBJMR-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.20
Rot. Bonds3

About methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate

methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate (PubChem CID 126396802) has the molecular formula C22H14O5 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
PubChem CID126396802
Molecular FormulaC22H14O5
Molecular Weight358.35 g/mol
Exact Mass358.08
IUPAC Namemethyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1
InChIInChI=1S/C22H14O5/c1-26-22(25)14-6-4-5-13(11-14)19-10-9-15(27-19)12-18-20(23)16-7-2-3-8-17(16)21(18)24/h2-12H,1H3
InChIKeyOLVGFSLSKNBJMR-UHFFFAOYSA-N
XLogP4.20
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-chloro-5-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126398267
(E)-3-[5-(3-methoxycarbonylphenyl)furan-2-yl]prop-2-enoic acid
CID 17274123
methyl 3-[5-[(Z)-(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 87194649
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433387
3-[5-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]furan-2-yl]-N-propan-2-ylbenzamide
CID 168893561
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
2-[[5-(3-acetyl-4-hydroxyphenyl)furan-2-yl]methylidene]indene-1,3-dione
CID 91010798
methyl 4-[5-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 6532942
methyl 4-[5-[(2-oxo-1H-indol-3-ylidene)methyl]furan-2-yl]benzoate
CID 4963846
ethyl 3-[5-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]furan-2-yl]benzoate
CID 126374428
2-chloro-4-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 985055

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate (CID 126396802) is methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c1.
What is the InChIKey of methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
The InChIKey is OLVGFSLSKNBJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O5/c1-26-22(25)14-6-4-5-13(11-14)19-10-9-15(27-19)12-18-20(23)16-7-2-3-8-17(16)21(18)24/h2-12H,1H3.
What are the key properties of methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate?
methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate has a molecular weight of 358.35 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(1,3-dioxoinden-2-ylidene)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126396802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).