2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid

C23H18Br2FNO5 — CID 67534269

IUPAC2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C23H18Br2FNO5/c1-2-27(15-5-3-14(26)4-6-15)23(31)17-12-16(7-8-20(17)28)32-22-18(24)9-13(10-19(22)25)11-21(29)30/h3-10,12,28H,2,11H2,1H3,(H,29,30)
InChIKeyNZGGHMFZDGHAIV-UHFFFAOYSA-N
MW567.21 g/mol
LogP6.14
Rot. Bonds7

About 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid (PubChem CID 67534269) has the molecular formula C23H18Br2FNO5 and a molecular weight of 567.21 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
PubChem CID67534269
Molecular FormulaC23H18Br2FNO5
Molecular Weight567.21 g/mol
Exact Mass564.95
IUPAC Name2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid
SMILESCCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccc(F)cc1
InChIInChI=1S/C23H18Br2FNO5/c1-2-27(15-5-3-14(26)4-6-15)23(31)17-12-16(7-8-20(17)28)32-22-18(24)9-13(10-19(22)25)11-21(29)30/h3-10,12,28H,2,11H2,1H3,(H,29,30)
InChIKeyNZGGHMFZDGHAIV-UHFFFAOYSA-N
XLogP6.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.21
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid (CID 67534269) is 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid is CCN(C(=O)c1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)ccc1O)c1ccc(F)cc1.
What is the InChIKey of 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
The InChIKey is NZGGHMFZDGHAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2FNO5/c1-2-27(15-5-3-14(26)4-6-15)23(31)17-12-16(7-8-20(17)28)32-22-18(24)9-13(10-19(22)25)11-21(29)30/h3-10,12,28H,2,11H2,1H3,(H,29,30).
What are the key properties of 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid has a molecular weight of 567.21 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[3-[ethyl-(4-fluorophenyl)carbamoyl]-4-hydroxyphenoxy]phenyl]acetic acid is sourced from PubChem (CID 67534269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).