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

C20H22Cl2FNO4 — CID 66528825

IUPAC2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H22Cl2FNO4/c1-11(2)18(20(25)26)24-9-12-6-16(22)19(17(7-12)27-3)28-10-13-4-5-14(23)8-15(13)21/h4-8,11,18,24H,9-10H2,1-3H3,(H,25,26)
InChIKeyXYZRMAMWILYKFM-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.92
Rot. Bonds9

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

2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid (PubChem CID 66528825) has the molecular formula C20H22Cl2FNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
PubChem CID66528825
Molecular FormulaC20H22Cl2FNO4
Molecular Weight430.30 g/mol
Exact Mass429.09
IUPAC Name2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
SMILESCOc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(F)cc1Cl
InChIInChI=1S/C20H22Cl2FNO4/c1-11(2)18(20(25)26)24-9-12-6-16(22)19(17(7-12)27-3)28-10-13-4-5-14(23)8-15(13)21/h4-8,11,18,24H,9-10H2,1-3H3,(H,25,26)
InChIKeyXYZRMAMWILYKFM-UHFFFAOYSA-N
XLogP4.92
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527690
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-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propanoic acid
CID 66536561
2-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]acetic acid
CID 66528222
N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 17155955
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
(1R)-N-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-phenylethanamine
CID 40761835
2-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527646
N-carbamothioyl-3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxybenzamide
CID 132591240

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid (CID 66528825) is 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid is COc1cc(CNC(C(=O)O)C(C)C)cc(Cl)c1OCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
The InChIKey is XYZRMAMWILYKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FNO4/c1-11(2)18(20(25)26)24-9-12-6-16(22)19(17(7-12)27-3)28-10-13-4-5-14(23)8-15(13)21/h4-8,11,18,24H,9-10H2,1-3H3,(H,25,26).
What are the key properties of 2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid?
2-[[3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid has a molecular weight of 430.30 g/mol, XLogP of 4.92, 9 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-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 66528825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).