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

C23H17ClN2O5 — CID 1108388

IUPACethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H17ClN2O5/c1-2-30-23(29)15-5-3-14(4-6-15)20-12-11-18(31-20)13-19-21(27)25-26(22(19)28)17-9-7-16(24)8-10-17/h3-13H,2H2,1H3,(H,25,27)/b19-13-
InChIKeyIIOQAGZRAJGCPI-UYRXBGFRSA-N
MW436.85 g/mol
LogP4.24
Rot. Bonds5

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

ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 1108388) has the molecular formula C23H17ClN2O5 and a molecular weight of 436.85 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID1108388
Molecular FormulaC23H17ClN2O5
Molecular Weight436.85 g/mol
Exact Mass436.08
IUPAC Nameethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1
InChIInChI=1S/C23H17ClN2O5/c1-2-30-23(29)15-5-3-14(4-6-15)20-12-11-18(31-20)13-19-21(27)25-26(22(19)28)17-9-7-16(24)8-10-17/h3-13H,2H2,1H3,(H,25,27)/b19-13-
InChIKeyIIOQAGZRAJGCPI-UYRXBGFRSA-N
XLogP4.24
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.85
LogP ≤ 54.24
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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Related Compounds

ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
ethyl 4-[5-[[1-(3-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1356210
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
ethyl 4-[5-[[1-(4-chlorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3771907
ethyl 2-chloro-5-[5-[(Z)-[1-(4-fluorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 21231152
methyl 4-[4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 3898381
methyl 4-[(4E)-4-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate
CID 1007541
ethyl 4-[5-[[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 3121498
4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzenesulfonamide
CID 6072940
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007559
5-bromo-2-[5-[[1-(4-ethoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 4216564

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (CID 1108388) is ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(Cl)cc4)C3=O)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is IIOQAGZRAJGCPI-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H17ClN2O5/c1-2-30-23(29)15-5-3-14(4-6-15)20-12-11-18(31-20)13-19-21(27)25-26(22(19)28)17-9-7-16(24)8-10-17/h3-13H,2H2,1H3,(H,25,27)/b19-13-.
What are the key properties of ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 436.85 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1108388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).