2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

C23H19BrCl2FNO4 — CID 175541821

IUPAC2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H19BrCl2FNO4/c24-16-3-6-21(31-11-13-1-4-17(27)5-2-13)15(10-16)12-32-22-18(25)7-14(8-19(22)26)9-20(28)23(29)30/h1-8,10,20H,9,11-12,28H2,(H,29,30)
InChIKeyZKWXUSFQSDEWBU-UHFFFAOYSA-N
MW543.22 g/mol
LogP6.01
Rot. Bonds9

About 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid

2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (PubChem CID 175541821) has the molecular formula C23H19BrCl2FNO4 and a molecular weight of 543.22 g/mol. Its IUPAC name is 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
PubChem CID175541821
Molecular FormulaC23H19BrCl2FNO4
Molecular Weight543.22 g/mol
Exact Mass540.99
IUPAC Name2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid
SMILESNC(Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1)C(=O)O
InChIInChI=1S/C23H19BrCl2FNO4/c24-16-3-6-21(31-11-13-1-4-17(27)5-2-13)15(10-16)12-32-22-18(25)7-14(8-19(22)26)9-20(28)23(29)30/h1-8,10,20H,9,11-12,28H2,(H,29,30)
InChIKeyZKWXUSFQSDEWBU-UHFFFAOYSA-N
XLogP6.01
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.22
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid (CID 175541821) is 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is NC(Cc1cc(Cl)c(OCc2cc(Br)ccc2OCc2ccc(F)cc2)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
The InChIKey is ZKWXUSFQSDEWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrCl2FNO4/c24-16-3-6-21(31-11-13-1-4-17(27)5-2-13)15(10-16)12-32-22-18(25)7-14(8-19(22)26)9-20(28)23(29)30/h1-8,10,20H,9,11-12,28H2,(H,29,30).
What are the key properties of 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid?
2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid has a molecular weight of 543.22 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methoxy]-3,5-dichlorophenyl]propanoic acid is sourced from PubChem (CID 175541821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).