methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate

C13H8Br2O4 — CID 5468859

IUPACmethyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(Br)cc2)=C(Br)C1=O
InChIInChI=1S/C13H8Br2O4/c1-18-10(16)6-9-12(17)11(15)13(19-9)7-2-4-8(14)5-3-7/h2-6H,1H3/b9-6+
InChIKeyLCTJQDQRNLRXMB-RMKNXTFCSA-N
MW388.01 g/mol
LogP3.17
Rot. Bonds2

About methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate

methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate (PubChem CID 5468859) has the molecular formula C13H8Br2O4 and a molecular weight of 388.01 g/mol. Its IUPAC name is methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
PubChem CID5468859
Molecular FormulaC13H8Br2O4
Molecular Weight388.01 g/mol
Exact Mass385.88
IUPAC Namemethyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(c2ccc(Br)cc2)=C(Br)C1=O
InChIInChI=1S/C13H8Br2O4/c1-18-10(16)6-9-12(17)11(15)13(19-9)7-2-4-8(14)5-3-7/h2-6H,1H3/b9-6+
InChIKeyLCTJQDQRNLRXMB-RMKNXTFCSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.01
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_M(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate (CID 5468859) is methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate is COC(=O)/C=C1/OC(c2ccc(Br)cc2)=C(Br)C1=O.
What is the InChIKey of methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate?
The InChIKey is LCTJQDQRNLRXMB-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H8Br2O4/c1-18-10(16)6-9-12(17)11(15)13(19-9)7-2-4-8(14)5-3-7/h2-6H,1H3/b9-6+.
What are the key properties of methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate?
methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate has a molecular weight of 388.01 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4-bromo-5-(4-bromophenyl)-3-oxofuran-2-ylidene]acetate is sourced from PubChem (CID 5468859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).