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

C33H30Br2Cl2F2N2O6 — CID 157285923

IUPAC3-[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
SMILESCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1F.CNc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F
InChIInChI=1S/C17H16Br2FNO3.C16H14Cl2FNO3/c1-21-14-4-2-3-11(16(14)20)9-24-17-12(18)7-10(8-13(17)19)5-6-15(22)23;1-20-13-4-2-3-10(15(13)19)8-23-16-11(17)5-9(6-12(16)18)7-14(21)22/h2-4,7-8,21H,5-6,9H2,1H3,(H,22,23);2-6,20H,7-8H2,1H3,(H,21,22)
InChIKeyBAFRJJOBGNGEIP-UHFFFAOYSA-N
MW819.32 g/mol
LogP9.37
Rot. Bonds13

About 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

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 (PubChem CID 157285923) has the molecular formula C33H30Br2Cl2F2N2O6 and a molecular weight of 819.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID157285923
Molecular FormulaC33H30Br2Cl2F2N2O6
Molecular Weight819.32 g/mol
Exact Mass815.98
IUPAC Name3-[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
SMILESCNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1F.CNc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F
InChIInChI=1S/C17H16Br2FNO3.C16H14Cl2FNO3/c1-21-14-4-2-3-11(16(14)20)9-24-17-12(18)7-10(8-13(17)19)5-6-15(22)23;1-20-13-4-2-3-10(15(13)19)8-23-16-11(17)5-9(6-12(16)18)7-14(21)22/h2-4,7-8,21H,5-6,9H2,1H3,(H,22,23);2-6,20H,7-8H2,1H3,(H,21,22)
InChIKeyBAFRJJOBGNGEIP-UHFFFAOYSA-N
XLogP9.37
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.32
LogP ≤ 59.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluorophenyl]methoxy]phenyl]acetyl] 3-[3,5-dichloro-4-[[2-chloro-3-(ethylamino)phenyl]methoxy]phenyl]propanoate
CID 87883418
3-[3,5-dichloro-4-[[2-chloro-3-(propan-2-ylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69244023
2-[[3,5-dibromo-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid;2-[[3,5-dibromo-4-[[3-(ethylsulfonylamino)-2-fluorophenyl]methoxy]benzoyl]amino]acetic acid;3-[3,5-dichloro-4-[[2-chloro-3-(ethylsulfonylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dichloro-4-[[3-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]propanoic acid
CID 173183309
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
2-[3,5-dichloro-4-[[2-chloro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317655
3-[3,5-dibromo-4-[(2-phenylphenyl)methoxy]phenyl]propanoic acid
CID 69230595
2-[3,5-dibromo-4-[[3-(methylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246244
3-(3,5-dibromo-4-phenylmethoxyphenyl)propanoic acid
CID 23648092
3-[3,5-dibromo-4-[[2-ethoxy-3-(ethylamino)phenyl]methoxy]phenyl]propanoic acid;3-[3,5-dibromo-4-[[3-(ethylamino)-2-methoxyphenyl]methoxy]phenyl]propanoic acid;propanoic acid
CID 157422090
3-[3,5-dibromo-4-[(3-chlorophenyl)methoxy]phenyl]propanoic acid
CID 23648095
3-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 10113366

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNc1cccc(COc2c(Br)cc(CCC(=O)O)cc2Br)c1F.CNc1cccc(COc2c(Cl)cc(CC(=O)O)cc2Cl)c1F.
What is the InChIKey of 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?
The InChIKey is BAFRJJOBGNGEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2FNO3.C16H14Cl2FNO3/c1-21-14-4-2-3-11(16(14)20)9-24-17-12(18)7-10(8-13(17)19)5-6-15(22)23;1-20-13-4-2-3-10(15(13)19)8-23-16-11(17)5-9(6-12(16)18)7-14(21)22/h2-4,7-8,21H,5-6,9H2,1H3,(H,22,23);2-6,20H,7-8H2,1H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 819.32 g/mol, XLogP of 9.37, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157285923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).