4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate

C14H13BrO6 — CID 69125355

IUPAC4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C14H13BrO6/c1-19-12(16)6-7-13(17)20-9-8-14(18)21-11-4-2-10(15)3-5-11/h2-7H,8-9H2,1H3/b7-6-
InChIKeyCOQVUKCZQYIQOX-SREVYHEPSA-N
MW357.16 g/mol
LogP2.02
Rot. Bonds6

About 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate

4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate (PubChem CID 69125355) has the molecular formula C14H13BrO6 and a molecular weight of 357.16 g/mol. Its IUPAC name is 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
PubChem CID69125355
Molecular FormulaC14H13BrO6
Molecular Weight357.16 g/mol
Exact Mass355.99
IUPAC Name4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
SMILESCOC(=O)/C=C\C(=O)OCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C14H13BrO6/c1-19-12(16)6-7-13(17)20-9-8-14(18)21-11-4-2-10(15)3-5-11/h2-7H,8-9H2,1H3/b7-6-
InChIKeyCOQVUKCZQYIQOX-SREVYHEPSA-N
XLogP2.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
CID 91241235
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (Z)-4-(4-bromophenyl)but-2-enoate
CID 118947159

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate?
The IUPAC name of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate (CID 69125355) is 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate is COC(=O)/C=C\C(=O)OCCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate?
The InChIKey is COQVUKCZQYIQOX-SREVYHEPSA-N. The full InChI is InChI=1S/C14H13BrO6/c1-19-12(16)6-7-13(17)20-9-8-14(18)21-11-4-2-10(15)3-5-11/h2-7H,8-9H2,1H3/b7-6-.
What are the key properties of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate?
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate has a molecular weight of 357.16 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate is sourced from PubChem (CID 69125355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).