2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid

C16H11Br3ClNO4 — CID 121232443

IUPAC2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
InChIKeyMOXQMGQGUBSXPN-UHFFFAOYSA-N
MW556.43 g/mol
LogP5.02
Rot. Bonds6

About 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid

2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid (PubChem CID 121232443) has the molecular formula C16H11Br3ClNO4 and a molecular weight of 556.43 g/mol. Its IUPAC name is 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid
PubChem CID121232443
Molecular FormulaC16H11Br3ClNO4
Molecular Weight556.43 g/mol
Exact Mass552.79
IUPAC Name2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br
InChIInChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
InChIKeyMOXQMGQGUBSXPN-UHFFFAOYSA-N
XLogP5.02
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.43
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid (CID 121232443) is 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(Br)cc(Br)cc1Br.
What is the InChIKey of 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid?
The InChIKey is MOXQMGQGUBSXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Br3ClNO4/c17-8-3-12(18)11(13(19)4-8)6-21-16(24)10-2-1-9(20)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23).
What are the key properties of 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid?
2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid has a molecular weight of 556.43 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[(2,4,6-tribromophenyl)methylcarbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 121232443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).