[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate

C23H16Br2O4 — CID 91414302

IUPAC[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2ccc3oc(-c4ccccc4)cc3c2)c(Br)c1
InChIInChI=1S/C23H16Br2O4/c1-2-22(26)27-17-12-18(24)23(19(25)13-17)28-16-8-9-20-15(10-16)11-21(29-20)14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyFTGFFEGCROPEJF-UHFFFAOYSA-N
MW516.19 g/mol
LogP7.73
Rot. Bonds5

About [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate

[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate (PubChem CID 91414302) has the molecular formula C23H16Br2O4 and a molecular weight of 516.19 g/mol. Its IUPAC name is [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate.

Molecular Properties

Compound Name[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate
PubChem CID91414302
Molecular FormulaC23H16Br2O4
Molecular Weight516.19 g/mol
Exact Mass513.94
IUPAC Name[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate
SMILESCCC(=O)Oc1cc(Br)c(Oc2ccc3oc(-c4ccccc4)cc3c2)c(Br)c1
InChIInChI=1S/C23H16Br2O4/c1-2-22(26)27-17-12-18(24)23(19(25)13-17)28-16-8-9-20-15(10-16)11-21(29-20)14-6-4-3-5-7-14/h3-13H,2H2,1H3
InChIKeyFTGFFEGCROPEJF-UHFFFAOYSA-N
XLogP7.73
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.19
LogP ≤ 57.73
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

[3,5-dibromo-4-(3,5-dibromo-4-hydroxyphenoxy)phenyl] propanoate
CID 90950258
(2-methyl-5-phenylfuran-3-yl) propanoate
CID 102515590
2-(4-methoxyphenyl)-5-phenyl-1-benzofuran
CID 66549379
[4-(4-amino-3-nitrophenoxy)-3,5-dibromophenyl] propanoate
CID 91189876
[4-(5-hydroxy-4-oxo-7-propanoyloxychromen-2-yl)phenyl] propanoate
CID 146662894
phenyl propanoate
CID 161258381
[4-(4-oxo-6-propanoyloxychromen-2-yl)phenyl] 2-methylprop-2-enoate
CID 134268464
2-(5-methoxy-1-benzofuran-2-yl)benzo[h]quinoline-3-carboxylic acid
CID 57381256
CID 161494205
CID 161494205
2-(4-methoxyphenyl)-1-benzofuran
CID 10727834
(4-oxo-2-phenylchromen-7-yl) acetate
CID 12553720
2-[4-(4-methoxyphenyl)phenyl]-1-benzofuran
CID 141017099

Frequently Asked Questions

What is the IUPAC name of [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate?
The IUPAC name of [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate (CID 91414302) is [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate.
What is the SMILES notation for [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate?
The canonical SMILES for [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate is CCC(=O)Oc1cc(Br)c(Oc2ccc3oc(-c4ccccc4)cc3c2)c(Br)c1.
What is the InChIKey of [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate?
The InChIKey is FTGFFEGCROPEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2O4/c1-2-22(26)27-17-12-18(24)23(19(25)13-17)28-16-8-9-20-15(10-16)11-21(29-20)14-6-4-3-5-7-14/h3-13H,2H2,1H3.
What are the key properties of [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate?
[3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate has a molecular weight of 516.19 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dibromo-4-[(2-phenyl-1-benzofuran-5-yl)oxy]phenyl] propanoate is sourced from PubChem (CID 91414302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).