2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid

C19H21Cl2NO4 — CID 66528734

IUPAC2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-17-9-14(10-22-12(2)19(23)24)8-16(21)18(17)26-11-13-5-4-6-15(20)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyGKPBGHVJNHCOHU-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.53
Rot. Bonds9

About 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid

2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid (PubChem CID 66528734) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
PubChem CID66528734
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Name2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(Cl)c1
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-17-9-14(10-22-12(2)19(23)24)8-16(21)18(17)26-11-13-5-4-6-15(20)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyGKPBGHVJNHCOHU-UHFFFAOYSA-N
XLogP4.53
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528776
(2R)-2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 51995216
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid
CID 66533562
2-[(3,5-dichloro-4-ethoxyphenyl)methylamino]propanoic acid
CID 66527925
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66527607
2-[[3-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66528680
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propanoic acid
CID 66528203
(1R)-N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-phenylethanamine
CID 51995102
2-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66528798
2-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527632
(2S)-N-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 51994660

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid (CID 66528734) is 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)cc(Cl)c1OCc1cccc(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
The InChIKey is GKPBGHVJNHCOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-3-25-17-9-14(10-22-12(2)19(23)24)8-16(21)18(17)26-11-13-5-4-6-15(20)7-13/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid?
2-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid has a molecular weight of 398.29 g/mol, XLogP of 4.53, 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-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66528734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).