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

C26H22N2O7 — CID 1007559

IUPACpropan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1
InChIInChI=1S/C26H22N2O7/c1-15(2)34-26(32)18-6-4-16(5-7-18)22-13-12-20(35-22)14-21-23(29)27-28(24(21)30)19-10-8-17(9-11-19)25(31)33-3/h4-15H,1-3H3,(H,27,29)/b21-14-
InChIKeyGQFPATPIYXTFJO-STZFKDTASA-N
MW474.47 g/mol
LogP3.76
Rot. Bonds6

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

propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 1007559) has the molecular formula C26H22N2O7 and a molecular weight of 474.47 g/mol. Its IUPAC name is propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
PubChem CID1007559
Molecular FormulaC26H22N2O7
Molecular Weight474.47 g/mol
Exact Mass474.14
IUPAC Namepropan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1
InChIInChI=1S/C26H22N2O7/c1-15(2)34-26(32)18-6-4-16(5-7-18)22-13-12-20(35-22)14-21-23(29)27-28(24(21)30)19-10-8-17(9-11-19)25(31)33-3/h4-15H,1-3H3,(H,27,29)/b21-14-
InChIKeyGQFPATPIYXTFJO-STZFKDTASA-N
XLogP3.76
TPSA115.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

propan-2-yl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1108403
ethyl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1007557
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-[(Z)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate
CID 1108388
ethyl 4-[5-[(E)-(3,5-dioxo-1-phenylpyrazolidin-4-ylidene)methyl]furan-2-yl]benzoate
CID 1016221
propan-2-yl 4-[5-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 3120581
4-[5-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 98454989
4-[5-[(E)-[1-(4-chlorophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
CID 6367665
propan-2-yl 4-[5-[(Z)-[1-(4-fluorophenyl)-3-methyl-5-oxopyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433281
methyl 3-[5-[(Z)-[3-methyl-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrazol-4-ylidene]methyl]furan-2-yl]benzoate
CID 5433387
methyl 4-[5-[(1,3-dimethyl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 1209303

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate (CID 1007559) is propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1.
What is the InChIKey of propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
The InChIKey is GQFPATPIYXTFJO-STZFKDTASA-N. The full InChI is InChI=1S/C26H22N2O7/c1-15(2)34-26(32)18-6-4-16(5-7-18)22-13-12-20(35-22)14-21-23(29)27-28(24(21)30)19-10-8-17(9-11-19)25(31)33-3/h4-15H,1-3H3,(H,27,29)/b21-14-.
What are the key properties of propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate?
propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 474.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[5-[(Z)-[1-(4-methoxycarbonylphenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 1007559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).