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

C18H18Br2FNO3 — CID 69244893

IUPAC2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
SMILESCCNc1cc(C)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F
InChIInChI=1S/C18H18Br2FNO3/c1-3-22-15-5-10(2)4-12(17(15)21)9-25-18-13(19)6-11(7-14(18)20)8-16(23)24/h4-7,22H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyKOKQGXDFZVGDMT-UHFFFAOYSA-N
MW475.15 g/mol
LogP5.30
Rot. Bonds7

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

2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid (PubChem CID 69244893) has the molecular formula C18H18Br2FNO3 and a molecular weight of 475.15 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
PubChem CID69244893
Molecular FormulaC18H18Br2FNO3
Molecular Weight475.15 g/mol
Exact Mass472.96
IUPAC Name2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid
SMILESCCNc1cc(C)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F
InChIInChI=1S/C18H18Br2FNO3/c1-3-22-15-5-10(2)4-12(17(15)21)9-25-18-13(19)6-11(7-14(18)20)8-16(23)24/h4-7,22H,3,8-9H2,1-2H3,(H,23,24)
InChIKeyKOKQGXDFZVGDMT-UHFFFAOYSA-N
XLogP5.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.15
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3,5-dibromo-4-[[5-chloro-2-fluoro-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69317574
2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 69315729
2-[[3,5-dibromo-4-[[3-(cyclopropylmethylamino)-2-fluoro-5-methylphenyl]methoxy]benzoyl]amino]acetic acid
CID 69246838
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-dibromo-4-[[3-methyl-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 69246046
3-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(propanoylamino)phenyl]methoxy]phenyl]propanoic acid
CID 69313678
3-[4-[(3-acetamido-2-fluoro-5-methylphenyl)methoxy]-3,5-dichlorophenyl]propanoic acid
CID 69315762
2-[[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]benzoyl]amino]acetic acid;2-[3,5-dichloro-4-[[2-fluoro-5-methyl-3-(2-methylpropanoylamino)phenyl]methoxy]phenyl]acetic acid
CID 87884463
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
[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
2-[3,5-dichloro-4-[[5-chloro-3-(cyclopropylmethylamino)-2-fluorophenyl]methoxy]phenyl]acetic acid
CID 91485958

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid (CID 69244893) is 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid is CCNc1cc(C)cc(COc2c(Br)cc(CC(=O)O)cc2Br)c1F.
What is the InChIKey of 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid?
The InChIKey is KOKQGXDFZVGDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2FNO3/c1-3-22-15-5-10(2)4-12(17(15)21)9-25-18-13(19)6-11(7-14(18)20)8-16(23)24/h4-7,22H,3,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid has a molecular weight of 475.15 g/mol, XLogP of 5.30, 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-[[3-(ethylamino)-2-fluoro-5-methylphenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 69244893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).