2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

C16H9BrClF4NO4 — CID 72836895

IUPAC2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
InChIKeyKHMHPWZCDNMQKJ-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.05
Rot. Bonds6

About 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid

2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (PubChem CID 72836895) has the molecular formula C16H9BrClF4NO4 and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
PubChem CID72836895
Molecular FormulaC16H9BrClF4NO4
Molecular Weight470.60 g/mol
Exact Mass468.93
IUPAC Name2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid
SMILESO=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
InChIKeyKHMHPWZCDNMQKJ-UHFFFAOYSA-N
XLogP4.05
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The IUPAC name of 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid (CID 72836895) is 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The canonical SMILES for 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is O=C(O)COc1cc(Cl)ccc1C(=O)NCc1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
The InChIKey is KHMHPWZCDNMQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25).
What are the key properties of 2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid?
2-[2-[(4-bromo-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid has a molecular weight of 470.60 g/mol, XLogP of 4.05, 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-2,3,5,6-tetrafluorophenyl)methylcarbamoyl]-5-chlorophenoxy]acetic acid is sourced from PubChem (CID 72836895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).