3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

C19H12Br2FN3O4 — CID 57435267

IUPAC3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1cc(Br)c(Oc2ccc3nc(-c4ncco4)[nH]c3c2)c(Br)c1
InChIInChI=1S/C19H12Br2FN3O4/c20-11-5-9(7-13(22)19(26)27)6-12(21)16(11)29-10-1-2-14-15(8-10)25-17(24-14)18-23-3-4-28-18/h1-6,8,13H,7H2,(H,24,25)(H,26,27)
InChIKeyWANPQRIDKCOAPO-UHFFFAOYSA-N
MW525.13 g/mol
LogP5.50
Rot. Bonds6

About 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid

3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (PubChem CID 57435267) has the molecular formula C19H12Br2FN3O4 and a molecular weight of 525.13 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
PubChem CID57435267
Molecular FormulaC19H12Br2FN3O4
Molecular Weight525.13 g/mol
Exact Mass522.92
IUPAC Name3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid
SMILESO=C(O)C(F)Cc1cc(Br)c(Oc2ccc3nc(-c4ncco4)[nH]c3c2)c(Br)c1
InChIInChI=1S/C19H12Br2FN3O4/c20-11-5-9(7-13(22)19(26)27)6-12(21)16(11)29-10-1-2-14-15(8-10)25-17(24-14)18-23-3-4-28-18/h1-6,8,13H,7H2,(H,24,25)(H,26,27)
InChIKeyWANPQRIDKCOAPO-UHFFFAOYSA-N
XLogP5.50
TPSA101.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.13
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3,5-dibromo-4-[3-methyl-2-(2-methylpropyl)indazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
CID 87483802
3-[3,5-dibromo-4-[3-ethyl-2-(ethylcarbamoyl)benzimidazol-5-yl]oxyphenyl]-2-fluoropropanoic acid
CID 87484852
2-[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867224
2-[[3,5-dibromo-4-[[2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazol-5-yl]oxy]benzoyl]amino]acetic acid
CID 160932190
2-[3,5-dibromo-4-[[2-(cyclopentylmethyl)-3H-benzimidazol-5-yl]oxy]phenoxy]acetic acid
CID 24867222
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
(2R,3S)-3-(6-ethoxy-1H-benzimidazol-2-yl)-2,3-dihydroxypropanoic acid
CID 3009995
2-[4-(6-chloro-1H-benzimidazol-2-yl)phenoxy]acetic acid
CID 45408654
2-[4-(6-bromo-1H-benzimidazol-2-yl)phenoxy]ethanol
CID 103597094
4-[[2-(1H-indazol-3-yl)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 135820311
[2-(4-phenoxyphenyl)-3H-benzimidazol-5-yl] hydrogen carbonate
CID 67362236
2-(5-bromo-2-pyridinyl)-3H-benzimidazole-5-carboxylic acid
CID 55153437

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid (CID 57435267) is 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is O=C(O)C(F)Cc1cc(Br)c(Oc2ccc3nc(-c4ncco4)[nH]c3c2)c(Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
The InChIKey is WANPQRIDKCOAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2FN3O4/c20-11-5-9(7-13(22)19(26)27)6-12(21)16(11)29-10-1-2-14-15(8-10)25-17(24-14)18-23-3-4-28-18/h1-6,8,13H,7H2,(H,24,25)(H,26,27).
What are the key properties of 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid?
3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid has a molecular weight of 525.13 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2-(1,3-oxazol-2-yl)-3H-benzimidazol-5-yl]oxy]phenyl]-2-fluoropropanoic acid is sourced from PubChem (CID 57435267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).