ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate

C18H17Cl2NO4 — CID 92685751

IUPACethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl2NO4/c1-3-24-18(23)15-8-7-13(10-16(15)20)21-17(22)11(2)25-14-6-4-5-12(19)9-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyPPLWAWJEBZUGFK-NSHDSACASA-N
MW382.24 g/mol
LogP4.58
Rot. Bonds6

About ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate

ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate (PubChem CID 92685751) has the molecular formula C18H17Cl2NO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
PubChem CID92685751
Molecular FormulaC18H17Cl2NO4
Molecular Weight382.24 g/mol
Exact Mass381.05
IUPAC Nameethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C18H17Cl2NO4/c1-3-24-18(23)15-8-7-13(10-16(15)20)21-17(22)11(2)25-14-6-4-5-12(19)9-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyPPLWAWJEBZUGFK-NSHDSACASA-N
XLogP4.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)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-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
(2S)-2-(3-chlorophenoxy)-N-(4-ethylphenyl)propanamide
CID 966199
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
N-(4-amino-3-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 62229280
(2S)-2-(3-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 897721
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
N-(3-chloro-4-methylphenyl)-2-(3-ethylphenoxy)propanamide
CID 53267219
(2R)-N-(4-bromo-3-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 92647263
(2S)-N-(4-bromo-3-methylphenyl)-2-(3-chlorophenoxy)propanamide
CID 92647264
(2R)-2-(3-chlorophenoxy)-N-[3-[(1S)-1-hydroxyethyl]phenyl]propanamide
CID 9497360

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate (CID 92685751) is ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2cccc(Cl)c2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate?
The InChIKey is PPLWAWJEBZUGFK-NSHDSACASA-N. The full InChI is InChI=1S/C18H17Cl2NO4/c1-3-24-18(23)15-8-7-13(10-16(15)20)21-17(22)11(2)25-14-6-4-5-12(19)9-14/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate has a molecular weight of 382.24 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 92685751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).