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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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).