2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid

C21H24Cl3NO4 — CID 66527607

IUPAC2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3NO4/c1-4-28-18-8-13(10-25-19(12(2)3)21(26)27)7-17(24)20(18)29-11-14-5-6-15(22)9-16(14)23/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyGAMFOUXOKOZFOF-UHFFFAOYSA-N
MW460.79 g/mol
LogP5.82
Rot. Bonds10

About 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid

2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66527607) has the molecular formula C21H24Cl3NO4 and a molecular weight of 460.79 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
PubChem CID66527607
Molecular FormulaC21H24Cl3NO4
Molecular Weight460.79 g/mol
Exact Mass459.08
IUPAC Name2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H24Cl3NO4/c1-4-28-18-8-13(10-25-19(12(2)3)21(26)27)7-17(24)20(18)29-11-14-5-6-15(22)9-16(14)23/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyGAMFOUXOKOZFOF-UHFFFAOYSA-N
XLogP5.82
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 4715538
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
4-[[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 4720800
2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527646
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66527569
methyl 3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682249

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid (CID 66527607) is 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid is CCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is GAMFOUXOKOZFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3NO4/c1-4-28-18-8-13(10-25-19(12(2)3)21(26)27)7-17(24)20(18)29-11-14-5-6-15(22)9-16(14)23/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 460.79 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66527607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).