2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

C16H13BrClNO4 — CID 18468153

IUPAC2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyPAOIFRPAIJVWIK-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.50
Rot. Bonds6

About 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (PubChem CID 18468153) has the molecular formula C16H13BrClNO4 and a molecular weight of 398.64 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
PubChem CID18468153
Molecular FormulaC16H13BrClNO4
Molecular Weight398.64 g/mol
Exact Mass396.97
IUPAC Name2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21)
InChIKeyPAOIFRPAIJVWIK-UHFFFAOYSA-N
XLogP3.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (CID 18468153) is 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1C(=O)NCc1ccc(Br)cc1.
What is the InChIKey of 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The InChIKey is PAOIFRPAIJVWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO4/c17-11-3-1-10(2-4-11)8-19-16(22)13-6-5-12(18)7-14(13)23-9-15(20)21/h1-7H,8-9H2,(H,19,22)(H,20,21).
What are the key properties of 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid has a molecular weight of 398.64 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is sourced from PubChem (CID 18468153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).