methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate

C19H16O7 — CID 60612228

IUPACmethyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=O)OC)o3)C2=O)o1
InChIInChI=1S/C19H16O7/c1-23-18(21)15-7-5-13(25-15)9-11-3-4-12(17(11)20)10-14-6-8-16(26-14)19(22)24-2/h5-10H,3-4H2,1-2H3/b11-9-,12-10+
InChIKeyJNVIPNDFQIVJTM-DSOJMZEYSA-N
MW356.33 g/mol
LogP3.28
Rot. Bonds4

About methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate

methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate (PubChem CID 60612228) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate
PubChem CID60612228
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Namemethyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=O)OC)o3)C2=O)o1
InChIInChI=1S/C19H16O7/c1-23-18(21)15-7-5-13(25-15)9-11-3-4-12(17(11)20)10-14-6-8-16(26-14)19(22)24-2/h5-10H,3-4H2,1-2H3/b11-9-,12-10+
InChIKeyJNVIPNDFQIVJTM-DSOJMZEYSA-N
XLogP3.28
TPSA95.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate with MolForge

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Related Compounds

(2E)-2,5-bis[(5-methylfuran-2-yl)methylidene]cyclopentan-1-one
CID 756948
methyl 5-(2-methyl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 79331405
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
methyl 5-[(E)-3-methoxy-2-nitro-3-oxoprop-1-enyl]furan-2-carboxylate
CID 23274857
methyl 5-(2-nitrobut-1-enyl)furan-2-carboxylate
CID 76913052
methyl 5-(1-hydroxy-4-oxocyclohexyl)furan-2-carboxylate
CID 106946163
methyl 5-cyclopropylsulfanylfuran-2-carboxylate
CID 163367666
methyl 5-(3-naphthalen-2-yl-3-oxoprop-1-enyl)furan-2-carboxylate
CID 76879033
methyl 5-sulfamoylfuran-2-carboxylate
CID 3146896
2,6-bis[(5-bromofuran-2-yl)methylidene]cyclohexan-1-one
CID 3469532
(5-methoxycarbonylfuran-2-yl)methanetriolate
CID 59286378

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate (CID 60612228) is methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate is COC(=O)c1ccc(/C=C2/CC/C(=C\c3ccc(C(=O)OC)o3)C2=O)o1.
What is the InChIKey of methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate?
The InChIKey is JNVIPNDFQIVJTM-DSOJMZEYSA-N. The full InChI is InChI=1S/C19H16O7/c1-23-18(21)15-7-5-13(25-15)9-11-3-4-12(17(11)20)10-14-6-8-16(26-14)19(22)24-2/h5-10H,3-4H2,1-2H3/b11-9-,12-10+.
What are the key properties of methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate?
methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate has a molecular weight of 356.33 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-[(3Z)-3-[(5-methoxycarbonylfuran-2-yl)methylidene]-2-oxocyclopentylidene]methyl]furan-2-carboxylate is sourced from PubChem (CID 60612228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).