3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid

C23H19Br2Cl2NO3 — CID 166334551

IUPAC3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESO=C(O)C(Cc1cc(Br)cc(Br)c1)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Br2Cl2NO3/c24-17-7-15(8-18(25)10-17)9-22(23(29)30)28-12-14-1-5-20(6-2-14)31-13-16-3-4-19(26)11-21(16)27/h1-8,10-11,22,28H,9,12-13H2,(H,29,30)
InChIKeyAKHCRNJEGNSXOK-UHFFFAOYSA-N
MW588.12 g/mol
LogP6.88
Rot. Bonds9

About 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid

3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 166334551) has the molecular formula C23H19Br2Cl2NO3 and a molecular weight of 588.12 g/mol. Its IUPAC name is 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID166334551
Molecular FormulaC23H19Br2Cl2NO3
Molecular Weight588.12 g/mol
Exact Mass584.91
IUPAC Name3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESO=C(O)C(Cc1cc(Br)cc(Br)c1)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C23H19Br2Cl2NO3/c24-17-7-15(8-18(25)10-17)9-22(23(29)30)28-12-14-1-5-20(6-2-14)31-13-16-3-4-19(26)11-21(16)27/h1-8,10-11,22,28H,9,12-13H2,(H,29,30)
InChIKeyAKHCRNJEGNSXOK-UHFFFAOYSA-N
XLogP6.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.12
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987446
(2S)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51987444
2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527254
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
CID 17211092
2-chloro-4-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17059025
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methylpentanoic acid
CID 66527153
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66528389
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210398
(4-fluorophenyl)methyl (2S)-2-[(2,4-dichlorophenyl)methylamino]-3-phenylpropanoate
CID 176897825
2-[3-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propylamino]ethanol;dihydrochloride
CID 17214038

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 166334551) is 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid is O=C(O)C(Cc1cc(Br)cc(Br)c1)NCc1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is AKHCRNJEGNSXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2Cl2NO3/c24-17-7-15(8-18(25)10-17)9-22(23(29)30)28-12-14-1-5-20(6-2-14)31-13-16-3-4-19(26)11-21(16)27/h1-8,10-11,22,28H,9,12-13H2,(H,29,30).
What are the key properties of 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid?
3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 588.12 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 166334551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).