4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate

C16H15BrO7 — CID 91241235

IUPAC4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCC(=O)Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C16H15BrO7/c1-22-14(19)6-7-15(20)23-8-2-3-16(21)24-12-4-5-13(17)11(9-12)10-18/h4-7,9-10H,2-3,8H2,1H3
InChIKeyLOQVMIPPOFIGTH-UHFFFAOYSA-N
MW399.19 g/mol
LogP2.22
Rot. Bonds8

About 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate

4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate (PubChem CID 91241235) has the molecular formula C16H15BrO7 and a molecular weight of 399.19 g/mol. Its IUPAC name is 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
PubChem CID91241235
Molecular FormulaC16H15BrO7
Molecular Weight399.19 g/mol
Exact Mass398.00
IUPAC Name4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCC(=O)Oc1ccc(Br)c(C=O)c1
InChIInChI=1S/C16H15BrO7/c1-22-14(19)6-7-15(20)23-8-2-3-16(21)24-12-4-5-13(17)11(9-12)10-18/h4-7,9-10H,2-3,8H2,1H3
InChIKeyLOQVMIPPOFIGTH-UHFFFAOYSA-N
XLogP2.22
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methyl (Z)-but-2-enedioate
CID 69125355
6-(4-bromo-3-formylphenoxy)-2-methylidene-6-oxohexanoic acid
CID 91267434
4-O-[3-(4-methoxyphenoxy)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69126172
4-(4-bromo-3-formylphenoxy)butanoic acid
CID 19921916
4-O-[4-(3,5-dihydroxyphenoxy)-4-oxobutyl] 1-O-ethyl (Z)-but-2-enedioate
CID 69125588
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90749240
(3-formyl-4-methylphenyl) hexanoate
CID 175607932
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
[7-(3-formyl-4-hydroxyphenoxy)-7-oxoheptyl] 3-formyl-4-hydroxybenzoate
CID 146327078
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate (CID 91241235) is 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCCC(=O)Oc1ccc(Br)c(C=O)c1.
What is the InChIKey of 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate?
The InChIKey is LOQVMIPPOFIGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrO7/c1-22-14(19)6-7-15(20)23-8-2-3-16(21)24-12-4-5-13(17)11(9-12)10-18/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate?
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate has a molecular weight of 399.19 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 91241235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).