2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

C16H11BrClF2NO4 — CID 72836894

IUPAC2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
InChIKeyITCYRGAOHOZIOB-UHFFFAOYSA-N
MW434.62 g/mol
LogP3.77
Rot. Bonds6

About 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (PubChem CID 72836894) has the molecular formula C16H11BrClF2NO4 and a molecular weight of 434.62 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
PubChem CID72836894
Molecular FormulaC16H11BrClF2NO4
Molecular Weight434.62 g/mol
Exact Mass432.95
IUPAC Name2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(Br)cc1F
InChIInChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)5-14(10)25-7-15(22)23/h1-5H,6-7H2,(H,21,24)(H,22,23)
InChIKeyITCYRGAOHOZIOB-UHFFFAOYSA-N
XLogP3.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (CID 72836894) is 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)cc(Br)cc1F.
What is the InChIKey of 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The InChIKey is ITCYRGAOHOZIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF2NO4/c17-8-3-12(19)11(13(20)4-8)6-21-16(24)10-2-1-9(18)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-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid has a molecular weight of 434.62 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromo-2,6-difluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is sourced from PubChem (CID 72836894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).