3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid

C18H18Br2FNO3 — CID 69013488

IUPAC3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESCCNc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H18Br2FNO3/c1-2-22-13-4-5-16(21)12(9-13)10-25-18-14(19)7-11(8-15(18)20)3-6-17(23)24/h4-5,7-9,22H,2-3,6,10H2,1H3,(H,23,24)
InChIKeyNNQVMLZJFNCHGX-UHFFFAOYSA-N
MW475.15 g/mol
LogP5.38
Rot. Bonds8

About 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid

3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid (PubChem CID 69013488) has the molecular formula C18H18Br2FNO3 and a molecular weight of 475.15 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
PubChem CID69013488
Molecular FormulaC18H18Br2FNO3
Molecular Weight475.15 g/mol
Exact Mass472.96
IUPAC Name3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid
SMILESCCNc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1
InChIInChI=1S/C18H18Br2FNO3/c1-2-22-13-4-5-16(21)12(9-13)10-25-18-14(19)7-11(8-15(18)20)3-6-17(23)24/h4-5,7-9,22H,2-3,6,10H2,1H3,(H,23,24)
InChIKeyNNQVMLZJFNCHGX-UHFFFAOYSA-N
XLogP5.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.15
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid (CID 69013488) is 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid is CCNc1ccc(F)c(COc2c(Br)cc(CCC(=O)O)cc2Br)c1.
What is the InChIKey of 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid?
The InChIKey is NNQVMLZJFNCHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2FNO3/c1-2-22-13-4-5-16(21)12(9-13)10-25-18-14(19)7-11(8-15(18)20)3-6-17(23)24/h4-5,7-9,22H,2-3,6,10H2,1H3,(H,23,24).
What are the key properties of 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid?
3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid has a molecular weight of 475.15 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[5-(ethylamino)-2-fluorophenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 69013488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).