4-O-(4-bromophenyl) 1-O-propyl butanedioate

C13H15BrO4 — CID 91702581

IUPAC4-O-(4-bromophenyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-2-9-17-12(15)7-8-13(16)18-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyVISHEJFIXSYMNM-UHFFFAOYSA-N
MW315.16 g/mol
LogP3.09
Rot. Bonds6

About 4-O-(4-bromophenyl) 1-O-propyl butanedioate

4-O-(4-bromophenyl) 1-O-propyl butanedioate (PubChem CID 91702581) has the molecular formula C13H15BrO4 and a molecular weight of 315.16 g/mol. Its IUPAC name is 4-O-(4-bromophenyl) 1-O-propyl butanedioate.

Molecular Properties

Compound Name4-O-(4-bromophenyl) 1-O-propyl butanedioate
PubChem CID91702581
Molecular FormulaC13H15BrO4
Molecular Weight315.16 g/mol
Exact Mass314.02
IUPAC Name4-O-(4-bromophenyl) 1-O-propyl butanedioate
SMILESCCCOC(=O)CCC(=O)Oc1ccc(Br)cc1
InChIInChI=1S/C13H15BrO4/c1-2-9-17-12(15)7-8-13(16)18-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3
InChIKeyVISHEJFIXSYMNM-UHFFFAOYSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(4-bromophenyl) 1-O-hexyl butanedioate
CID 91701472
10-O-[2-(4-bromophenoxy)ethyl] 1-O-propyl decanedioate
CID 91740180
(4-bromophenyl) 4-(4-bromophenoxy)butanoate
CID 14661638
4-O-(4-bromophenyl) 1-O-(2-ethylhexyl) butanedioate
CID 91701571
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
4-O-[3-(4-bromophenoxy)-3-oxopropyl] 1-O-ethyl but-2-enedioate
CID 69125210
4-oxo-4-(4-propoxycarbonylphenoxy)butanoic acid
CID 88551533
4-O-(4-methoxyphenyl) 1-O-nonyl butanedioate
CID 91712260
5-O-(4-bromophenyl) 1-O-(2-ethylhexyl) pentanedioate
CID 91706056
10-O-(4-bromophenyl) 1-O-(2-methylpropyl) decanedioate
CID 91729127
propyl 4-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioylamino]-4-oxobutanoate
CID 4933739

Frequently Asked Questions

What is the IUPAC name of 4-O-(4-bromophenyl) 1-O-propyl butanedioate?
The IUPAC name of 4-O-(4-bromophenyl) 1-O-propyl butanedioate (CID 91702581) is 4-O-(4-bromophenyl) 1-O-propyl butanedioate.
What is the SMILES notation for 4-O-(4-bromophenyl) 1-O-propyl butanedioate?
The canonical SMILES for 4-O-(4-bromophenyl) 1-O-propyl butanedioate is CCCOC(=O)CCC(=O)Oc1ccc(Br)cc1.
What is the InChIKey of 4-O-(4-bromophenyl) 1-O-propyl butanedioate?
The InChIKey is VISHEJFIXSYMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO4/c1-2-9-17-12(15)7-8-13(16)18-11-5-3-10(14)4-6-11/h3-6H,2,7-9H2,1H3.
What are the key properties of 4-O-(4-bromophenyl) 1-O-propyl butanedioate?
4-O-(4-bromophenyl) 1-O-propyl butanedioate has a molecular weight of 315.16 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-bromophenyl) 1-O-propyl butanedioate is sourced from PubChem (CID 91702581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).