[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate

C19H14Br2N2O5 — CID 52918074

IUPAC[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C19H14Br2N2O5/c1-10(24)28-17-15(21)8-11(9-16(17)27-2)7-14-18(25)22-23(19(14)26)13-5-3-12(20)4-6-13/h3-9H,1-2H3,(H,22,25)/b14-7+
InChIKeyUJDPMFRZULRMEJ-VGOFMYFVSA-N
MW510.14 g/mol
LogP3.61
Rot. Bonds4

About [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate

[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate (PubChem CID 52918074) has the molecular formula C19H14Br2N2O5 and a molecular weight of 510.14 g/mol. Its IUPAC name is [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate.

Molecular Properties

Compound Name[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate
PubChem CID52918074
Molecular FormulaC19H14Br2N2O5
Molecular Weight510.14 g/mol
Exact Mass507.93
IUPAC Name[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate
SMILESCOc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O
InChIInChI=1S/C19H14Br2N2O5/c1-10(24)28-17-15(21)8-11(9-16(17)27-2)7-14-18(25)22-23(19(14)26)13-5-3-12(20)4-6-13/h3-9H,1-2H3,(H,22,25)/b14-7+
InChIKeyUJDPMFRZULRMEJ-VGOFMYFVSA-N
XLogP3.61
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.14
LogP ≤ 53.61
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The IUPAC name of [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate (CID 52918074) is [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate.
What is the SMILES notation for [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The canonical SMILES for [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate is COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1OC(C)=O.
What is the InChIKey of [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate?
The InChIKey is UJDPMFRZULRMEJ-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H14Br2N2O5/c1-10(24)28-17-15(21)8-11(9-16(17)27-2)7-14-18(25)22-23(19(14)26)13-5-3-12(20)4-6-13/h3-9H,1-2H3,(H,22,25)/b14-7+.
What are the key properties of [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate?
[2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate has a molecular weight of 510.14 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(E)-[1-(4-bromophenyl)-3,5-dioxopyrazolidin-4-ylidene]methyl]-6-methoxyphenyl] acetate is sourced from PubChem (CID 52918074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).