2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

C19H21ClFNO4 — CID 66530993

IUPAC2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C19H21ClFNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)15(20)9-18(17)26-11-13-6-4-5-7-16(13)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyBZAAEEKROIBWFM-UHFFFAOYSA-N
MW381.83 g/mol
LogP4.02
Rot. Bonds9

About 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid

2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (PubChem CID 66530993) has the molecular formula C19H21ClFNO4 and a molecular weight of 381.83 g/mol. Its IUPAC name is 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
PubChem CID66530993
Molecular FormulaC19H21ClFNO4
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid
SMILESCCOc1cc(CNC(C)C(=O)O)c(Cl)cc1OCc1ccccc1F
InChIInChI=1S/C19H21ClFNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)15(20)9-18(17)26-11-13-6-4-5-7-16(13)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24)
InChIKeyBZAAEEKROIBWFM-UHFFFAOYSA-N
XLogP4.02
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66531075
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531046
N-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 66529430
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66530649
2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527655
2-[[3-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528181
N-[[2-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 66531623
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-1,3-thiazol-2-amine
CID 66542769

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid (CID 66530993) is 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is CCOc1cc(CNC(C)C(=O)O)c(Cl)cc1OCc1ccccc1F.
What is the InChIKey of 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
The InChIKey is BZAAEEKROIBWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4/c1-3-25-17-8-14(10-22-12(2)19(23)24)15(20)9-18(17)26-11-13-6-4-5-7-16(13)21/h4-9,12,22H,3,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid?
2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid has a molecular weight of 381.83 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 66530993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).