dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate

C15H13BrO6 — CID 71544791

IUPACdimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc(Br)cc1/C=C/C=O)C(=O)OC
InChIInChI=1S/C15H13BrO6/c1-20-14(18)9-13(15(19)21-2)22-12-6-5-11(16)8-10(12)4-3-7-17/h3-9H,1-2H3/b4-3+,13-9-
InChIKeyQSJFOGDYPPNVSU-XEXZRBJFSA-N
MW369.17 g/mol
LogP2.27
Rot. Bonds6

About dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate

dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate (PubChem CID 71544791) has the molecular formula C15H13BrO6 and a molecular weight of 369.17 g/mol. Its IUPAC name is dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
PubChem CID71544791
Molecular FormulaC15H13BrO6
Molecular Weight369.17 g/mol
Exact Mass367.99
IUPAC Namedimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate
SMILESCOC(=O)/C=C(\Oc1ccc(Br)cc1/C=C/C=O)C(=O)OC
InChIInChI=1S/C15H13BrO6/c1-20-14(18)9-13(15(19)21-2)22-12-6-5-11(16)8-10(12)4-3-7-17/h3-9H,1-2H3/b4-3+,13-9-
InChIKeyQSJFOGDYPPNVSU-XEXZRBJFSA-N
XLogP2.27
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate with MolForge

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Related Compounds

3-(5-bromo-2-propoxyphenyl)prop-2-enal
CID 79330486
dimethyl (Z)-2-(2-methoxycarbonylphenoxy)but-2-enedioate
CID 15941611
dimethyl (E)-2-(2-methylphenoxy)but-2-enedioate
CID 14569248
3-(5-bromo-2-hydroxyphenyl)prop-2-enal
CID 73179999
methyl 5-bromo-2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxybenzoate
CID 70193231
dimethyl (Z)-2-(4-formylphenoxy)but-2-enedioate
CID 102174096
dimethyl (Z)-2-(1-formylnaphthalen-2-yl)oxybut-2-enedioate
CID 23650328
methyl (E)-2-[4-chloro-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]-3-methoxyprop-2-enoate
CID 70194043
(4-bromo-2-formylphenyl) (Z)-3-methoxy-2-methylprop-2-enoate
CID 819207
[2-[(E)-3-oxoprop-1-enyl]phenyl] acetate
CID 6069153
dimethyl (E)-2-(5-bromo-2-ethylanilino)but-2-enedioate
CID 168568635
3-(5-fluoro-2-methoxyphenyl)prop-2-enal
CID 131847071

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate (CID 71544791) is dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate is COC(=O)/C=C(\Oc1ccc(Br)cc1/C=C/C=O)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate?
The InChIKey is QSJFOGDYPPNVSU-XEXZRBJFSA-N. The full InChI is InChI=1S/C15H13BrO6/c1-20-14(18)9-13(15(19)21-2)22-12-6-5-11(16)8-10(12)4-3-7-17/h3-9H,1-2H3/b4-3+,13-9-.
What are the key properties of dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate?
dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate has a molecular weight of 369.17 g/mol, XLogP of 2.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[4-bromo-2-[(E)-3-oxoprop-1-enyl]phenoxy]but-2-enedioate is sourced from PubChem (CID 71544791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).