methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

C24H19NO7 — CID 47013724

IUPACmethyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2OC)o1
InChIInChI=1S/C24H19NO7/c1-29-21-12-14(11-18-16-5-3-4-6-17(16)22(26)25-23(18)27)7-9-19(21)31-13-15-8-10-20(32-15)24(28)30-2/h3-12H,13H2,1-2H3,(H,25,26,27)/b18-11-
InChIKeyOGAIZRWHSCBGRH-WQRHYEAKSA-N
MW433.42 g/mol
LogP3.46
Rot. Bonds6

About methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 47013724) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
PubChem CID47013724
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Namemethyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2OC)o1
InChIInChI=1S/C24H19NO7/c1-29-21-12-14(11-18-16-5-3-4-6-17(16)22(26)25-23(18)27)7-9-19(21)31-13-15-8-10-20(32-15)24(28)30-2/h3-12H,13H2,1-2H3,(H,25,26,27)/b18-11-
InChIKeyOGAIZRWHSCBGRH-WQRHYEAKSA-N
XLogP3.46
TPSA104.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 5-[[2-methoxy-4-[[1-(3-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 4030918
methyl 5-[[4-[(E)-(4,6-dioxo-1-prop-2-enyl-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 6174688
(4E)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]isoquinoline-1,3-dione
CID 37346306
methyl 5-[[4-[(Z)-[1-(3,5-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 6272568
methyl 5-[[4-[[1-(2,3-dimethylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4022048
methyl 5-[[4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3932691
(3E)-3-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-1H-indol-2-one
CID 2357044
methyl 5-[[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3347422
methyl 5-[[4-[[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135538504
methyl 5-[[4-[(E)-[2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 135733861
methyl 5-[(2-methoxy-4-methylphenoxy)methyl]furan-2-carboxylate
CID 4193916
5-[[4-[(E)-[1-(3-bromophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389035

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate (CID 47013724) is methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)NC(=O)c4ccccc43)cc2OC)o1.
What is the InChIKey of methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
The InChIKey is OGAIZRWHSCBGRH-WQRHYEAKSA-N. The full InChI is InChI=1S/C24H19NO7/c1-29-21-12-14(11-18-16-5-3-4-6-17(16)22(26)25-23(18)27)7-9-19(21)31-13-15-8-10-20(32-15)24(28)30-2/h3-12H,13H2,1-2H3,(H,25,26,27)/b18-11-.
What are the key properties of methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate?
methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 433.42 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(Z)-(1,3-dioxoisoquinolin-4-ylidene)methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 47013724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).