ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate

C23H16ClFN2O5 — CID 21231152

IUPACethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C23H16ClFN2O5/c1-2-31-23(30)17-11-13(3-9-19(17)24)20-10-8-16(32-20)12-18-21(28)26-27(22(18)29)15-6-4-14(25)5-7-15/h3-12H,2H2,1H3,(H,26,28)/b18-12-
InChIKeyDKWXEEDNIMJWGT-PDGQHHTCSA-N
MW454.84 g/mol
LogP4.38
Rot. Bonds5

About ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate

ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 21231152) has the molecular formula C23H16ClFN2O5 and a molecular weight of 454.84 g/mol. Its IUPAC name is ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID21231152
Molecular FormulaC23H16ClFN2O5
Molecular Weight454.84 g/mol
Exact Mass454.07
IUPAC Nameethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl
InChIInChI=1S/C23H16ClFN2O5/c1-2-31-23(30)17-11-13(3-9-19(17)24)20-10-8-16(32-20)12-18-21(28)26-27(22(18)29)15-6-4-14(25)5-7-15/h3-12H,2H2,1H3,(H,26,28)/b18-12-
InChIKeyDKWXEEDNIMJWGT-PDGQHHTCSA-N
XLogP4.38
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (CID 21231152) is ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1cc(-c2ccc(/C=C3/C(=O)NN(c4ccc(F)cc4)C3=O)o2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is DKWXEEDNIMJWGT-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H16ClFN2O5/c1-2-31-23(30)17-11-13(3-9-19(17)24)20-10-8-16(32-20)12-18-21(28)26-27(22(18)29)15-6-4-14(25)5-7-15/h3-12H,2H2,1H3,(H,26,28)/b18-12-.
What are the key properties of ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 454.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 21231152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).