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

C15H15BrO6 — CID 69125210

IUPAC4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H15BrO6/c1-2-20-13(17)7-8-14(18)21-10-9-15(19)22-12-5-3-11(16)4-6-12/h3-8H,2,9-10H2,1H3
InChIKeySWQNAFCMFULMES-UHFFFAOYSA-N
MW371.18 g/mol
LogP2.41
Rot. Bonds7

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

4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate (PubChem CID 69125210) has the molecular formula C15H15BrO6 and a molecular weight of 371.18 g/mol. Its IUPAC name is 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
PubChem CID69125210
Molecular FormulaC15H15BrO6
Molecular Weight371.18 g/mol
Exact Mass370.01
IUPAC Name4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
SMILESCCOC(=O)C=CC(=O)OCCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C15H15BrO6/c1-2-20-13(17)7-8-14(18)21-10-9-15(19)22-12-5-3-11(16)4-6-12/h3-8H,2,9-10H2,1H3
InChIKeySWQNAFCMFULMES-UHFFFAOYSA-N
XLogP2.41
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.18
LogP ≤ 52.41
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-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
CID 69125355
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-O-(4-bromophenyl) 1-O-propyl butanedioate
CID 91702581
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] butanoate
CID 54422607
ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 11196819
1-O-ethyl 4-O-[2-(4-methoxyphenoxy)-2-oxoethyl] but-2-enedioate
CID 69126314
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate?
The IUPAC name of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate (CID 69125210) is 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate.
What is the SMILES notation for 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate?
The canonical SMILES for 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate is CCOC(=O)C=CC(=O)OCCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate?
The InChIKey is SWQNAFCMFULMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO6/c1-2-20-13(17)7-8-14(18)21-10-9-15(19)22-12-5-3-11(16)4-6-12/h3-8H,2,9-10H2,1H3.
What are the key properties of 4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate?
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate has a molecular weight of 371.18 g/mol, XLogP of 2.41, 7 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-ethyl but-2-enedioate is sourced from PubChem (CID 69125210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).