3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid

C16H13BrO4 — CID 58156842

IUPAC3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
SMILESO=C(COc1ccc(Br)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrO4/c17-13-4-6-15(7-5-13)21-10-14(18)9-11-2-1-3-12(8-11)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyNBTXRRLWQRGLSU-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.34
Rot. Bonds6

About 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid

3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid (PubChem CID 58156842) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
PubChem CID58156842
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid
SMILESO=C(COc1ccc(Br)cc1)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C16H13BrO4/c17-13-4-6-15(7-5-13)21-10-14(18)9-11-2-1-3-12(8-11)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKeyNBTXRRLWQRGLSU-UHFFFAOYSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid?
The IUPAC name of 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid (CID 58156842) is 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid.
What is the SMILES notation for 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid?
The canonical SMILES for 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid is O=C(COc1ccc(Br)cc1)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid?
The InChIKey is NBTXRRLWQRGLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-4-6-15(7-5-13)21-10-14(18)9-11-2-1-3-12(8-11)16(19)20/h1-8H,9-10H2,(H,19,20).
What are the key properties of 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid?
3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid has a molecular weight of 349.18 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenoxy)-2-oxopropyl]benzoic acid is sourced from PubChem (CID 58156842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).