2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid

C21H24Cl2FNO4 — CID 66528680

IUPAC2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H24Cl2FNO4/c1-4-28-18-9-13(10-25-19(12(2)3)21(26)27)8-16(23)20(18)29-11-14-15(22)6-5-7-17(14)24/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyFWWLCHLXZHOMHJ-UHFFFAOYSA-N
MW444.33 g/mol
LogP5.31
Rot. Bonds10

About 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid

2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66528680) has the molecular formula C21H24Cl2FNO4 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
PubChem CID66528680
Molecular FormulaC21H24Cl2FNO4
Molecular Weight444.33 g/mol
Exact Mass443.11
IUPAC Name2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C21H24Cl2FNO4/c1-4-28-18-9-13(10-25-19(12(2)3)21(26)27)8-16(23)20(18)29-11-14-15(22)6-5-7-17(14)24/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27)
InChIKeyFWWLCHLXZHOMHJ-UHFFFAOYSA-N
XLogP5.31
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2R)-N-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 51995054
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66528700
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
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
2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[[3-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]acetic acid
CID 66528811
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66528734
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528825
N-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 4717107

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid (CID 66528680) is 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid is CCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is FWWLCHLXZHOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2FNO4/c1-4-28-18-9-13(10-25-19(12(2)3)21(26)27)8-16(23)20(18)29-11-14-15(22)6-5-7-17(14)24/h5-9,12,19,25H,4,10-11H2,1-3H3,(H,26,27).
What are the key properties of 2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid?
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 444.33 g/mol, XLogP of 5.31, 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-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66528680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).