2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid

C18H15Br2ClFNO4 — CID 69317574

IUPAC2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F
InChIInChI=1S/C18H15Br2ClFNO4/c1-2-15(24)23-14-7-11(21)6-10(17(14)22)8-27-18-12(19)3-9(4-13(18)20)5-16(25)26/h3-4,6-7H,2,5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyUXKJEKKNHFGXNK-UHFFFAOYSA-N
MW523.58 g/mol
LogP5.56
Rot. Bonds7

About 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid (PubChem CID 69317574) has the molecular formula C18H15Br2ClFNO4 and a molecular weight of 523.58 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
PubChem CID69317574
Molecular FormulaC18H15Br2ClFNO4
Molecular Weight523.58 g/mol
Exact Mass520.90
IUPAC Name2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
SMILESCCC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F
InChIInChI=1S/C18H15Br2ClFNO4/c1-2-15(24)23-14-7-11(21)6-10(17(14)22)8-27-18-12(19)3-9(4-13(18)20)5-16(25)26/h3-4,6-7H,2,5,8H2,1H3,(H,23,24)(H,25,26)
InChIKeyUXKJEKKNHFGXNK-UHFFFAOYSA-N
XLogP5.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
CID 69244893
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 91485958
2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317655
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 87883377
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid
CID 69317451
2-[[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[5-chloro-2-fluoro-3-(propylamino)phenyl]methoxy]phenyl]acetic acid
CID 87883491
3-[3,5-dibromo-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[[2-fluoro-3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 157285923
2-[[3,5-dichloro-4-[[5-chloro-3-(ethylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid
CID 69252320
3-[3,5-dibromo-4-[[2,5-dichloro-3-(cyclobutylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69013375
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid (CID 69317574) is 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid is CCC(=O)Nc1cc(Cl)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F.
What is the InChIKey of 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
The InChIKey is UXKJEKKNHFGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br2ClFNO4/c1-2-15(24)23-14-7-11(21)6-10(17(14)22)8-27-18-12(19)3-9(4-13(18)20)5-16(25)26/h3-4,6-7H,2,5,8H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid has a molecular weight of 523.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69317574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).