ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate

C20H21Cl2NO4 — CID 93487406

IUPACethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-5-26-20(25)16-10-14(6-7-17(16)21)23-19(24)13(4)27-15-8-11(2)18(22)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyCXROOSNGFVAGQV-ZDUSSCGKSA-N
MW410.30 g/mol
LogP5.19
Rot. Bonds6

About ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate

ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 93487406) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID93487406
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Nameethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)ccc1Cl
InChIInChI=1S/C20H21Cl2NO4/c1-5-26-20(25)16-10-14(6-7-17(16)21)23-19(24)13(4)27-15-8-11(2)18(22)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,23,24)/t13-/m0/s1
InChIKeyCXROOSNGFVAGQV-ZDUSSCGKSA-N
XLogP5.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.30
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-chloro-4-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 99959076
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
ethyl 2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 2969501
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)propanamide
CID 19191633
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
ethyl 5-[(2-acetamido-3-methylbutanoyl)amino]-2-chlorobenzoate
CID 47064806
2-(4-chloro-3,5-dimethylphenoxy)-N-(3-methylphenyl)propanamide
CID 21367472
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
2-(4-chloro-3,5-dimethylphenoxy)-N-(4-sulfamoylphenyl)propanamide
CID 19191667
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate (CID 93487406) is ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cc(C)c(Cl)c(C)c2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is CXROOSNGFVAGQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-5-26-20(25)16-10-14(6-7-17(16)21)23-19(24)13(4)27-15-8-11(2)18(22)12(3)9-15/h6-10,13H,5H2,1-4H3,(H,23,24)/t13-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate has a molecular weight of 410.30 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 93487406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).