4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate

C18H19BrO7 — CID 90749240

IUPAC4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCCC(=O)OC(=O)Cc1ccccc1Br
InChIInChI=1S/C18H19BrO7/c1-24-15(20)9-10-16(21)25-11-5-4-8-17(22)26-18(23)12-13-6-2-3-7-14(13)19/h2-3,6-7,9-10H,4-5,8,11-12H2,1H3
InChIKeyYLNWYKBMXWWGMF-UHFFFAOYSA-N
MW427.25 g/mol
LogP2.50
Rot. Bonds9

About 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate

4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate (PubChem CID 90749240) has the molecular formula C18H19BrO7 and a molecular weight of 427.25 g/mol. Its IUPAC name is 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
PubChem CID90749240
Molecular FormulaC18H19BrO7
Molecular Weight427.25 g/mol
Exact Mass426.03
IUPAC Name4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCCCC(=O)OC(=O)Cc1ccccc1Br
InChIInChI=1S/C18H19BrO7/c1-24-15(20)9-10-16(21)25-11-5-4-8-17(22)26-18(23)12-13-6-2-3-7-14(13)19/h2-3,6-7,9-10H,4-5,8,11-12H2,1H3
InChIKeyYLNWYKBMXWWGMF-UHFFFAOYSA-N
XLogP2.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
4-O-[5-(3,3-dimethylbutanoyloxy)-5-oxopentyl] 1-O-methyl but-2-enedioate
CID 90753854
1-O-ethyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (Z)-but-2-enedioate
CID 87706271
[2-(2-bromophenyl)acetyl] propanoate
CID 90987383
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
4-O-[4-(4-bromo-3-formylphenoxy)-4-oxobutyl] 1-O-methyl but-2-enedioate
CID 91241235
1-O-methyl 4-O-[5-oxo-5-tri(propan-2-yl)silyloxypentyl] but-2-enedioate
CID 91313467
5-O-[(2-bromophenyl)methyl] 1-O-pentadecyl pentanedioate
CID 91708468
1-O-ethyl 4-O-[5-(2-hydroxyphenoxy)-5-oxopentyl] (Z)-but-2-enedioate
CID 69126349
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-methyl (Z)-but-2-enedioate
CID 69125355
1-O-methyl 4-O-(4-oxohexyl) (E)-but-2-enedioate
CID 153005942
[(E)-4-(2-bromophenyl)-3-methylbut-2-enyl]-diethyl-(2-heptoxy-2-oxoethyl)azanium chloride
CID 6526575

Frequently Asked Questions

What is the IUPAC name of 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate (CID 90749240) is 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCCCC(=O)OC(=O)Cc1ccccc1Br.
What is the InChIKey of 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate?
The InChIKey is YLNWYKBMXWWGMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO7/c1-24-15(20)9-10-16(21)25-11-5-4-8-17(22)26-18(23)12-13-6-2-3-7-14(13)19/h2-3,6-7,9-10H,4-5,8,11-12H2,1H3.
What are the key properties of 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate?
4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate has a molecular weight of 427.25 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[5-[2-(2-bromophenyl)acetyl]oxy-5-oxopentyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 90749240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).