ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate

C19H21Cl2NO4 — CID 165351321

IUPACethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-19(23)16(22)9-12-4-6-17(24-2)13(8-12)11-26-18-7-5-14(20)10-15(18)21/h4-8,10,16H,3,9,11,22H2,1-2H3
InChIKeyXILLOAIVSZWIDG-UHFFFAOYSA-N
MW398.29 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate

ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate (PubChem CID 165351321) has the molecular formula C19H21Cl2NO4 and a molecular weight of 398.29 g/mol. Its IUPAC name is ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
PubChem CID165351321
Molecular FormulaC19H21Cl2NO4
Molecular Weight398.29 g/mol
Exact Mass397.08
IUPAC Nameethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate
SMILESCCOC(=O)C(N)Cc1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C19H21Cl2NO4/c1-3-25-19(23)16(22)9-12-4-6-17(24-2)13(8-12)11-26-18-7-5-14(20)10-15(18)21/h4-8,10,16H,3,9,11,22H2,1-2H3
InChIKeyXILLOAIVSZWIDG-UHFFFAOYSA-N
XLogP4.01
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[3-[(2-chloro-4-methylphenoxy)methyl]-4-methoxyphenyl]propanoate
CID 170885623
ethyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170885406
ethyl 2-amino-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]propanoate
CID 170885305
methyl 2-amino-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]propanoate
CID 170883906
pentyl 2-amino-3-(3-chloro-4-methoxyphenyl)propanoate
CID 5276844
3-[(2,4-dichlorophenoxy)methyl]-4-methoxyaniline
CID 43247195
ethyl (2S)-2-amino-3-(3,4-dichlorophenyl)propanoate
CID 11043551
methyl 2-amino-3-[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]propanoate
CID 170883920
methyl 3-[3-(acetyloxymethyl)-4-methoxyphenyl]-2-aminopropanoate
CID 170883870
ethyl 2-amino-3-[3-[(4-chloro-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]propanoate
CID 170885327
ethyl (2S)-2-amino-3-[4-(4-hydroxy-2,6-dimethoxyphenyl)phenyl]propanoate
CID 142664722
2-amino-3-[4-methoxy-3-[(4-propan-2-ylphenoxy)methyl]phenyl]propanoic acid
CID 170879741

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate (CID 165351321) is ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate is CCOC(=O)C(N)Cc1ccc(OC)c(COc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate?
The InChIKey is XILLOAIVSZWIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2NO4/c1-3-25-19(23)16(22)9-12-4-6-17(24-2)13(8-12)11-26-18-7-5-14(20)10-15(18)21/h4-8,10,16H,3,9,11,22H2,1-2H3.
What are the key properties of ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate?
ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate has a molecular weight of 398.29 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[3-[(2,4-dichlorophenoxy)methyl]-4-methoxyphenyl]propanoate is sourced from PubChem (CID 165351321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).