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

C20H22ClNO4 — CID 30400702

IUPACethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)16-11-15(9-10-17(16)21)22-19(23)14(4)26-18-8-6-7-12(2)13(18)3/h6-11,14H,5H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyXFOISHMWPLYBCB-AWEZNQCLSA-N
MW375.85 g/mol
LogP4.54
Rot. Bonds6

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

ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 30400702) has the molecular formula C20H22ClNO4 and a molecular weight of 375.85 g/mol. Its IUPAC name is ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID30400702
Molecular FormulaC20H22ClNO4
Molecular Weight375.85 g/mol
Exact Mass375.12
IUPAC Nameethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)ccc1Cl
InChIInChI=1S/C20H22ClNO4/c1-5-25-20(24)16-11-15(9-10-17(16)21)22-19(23)14(4)26-18-8-6-7-12(2)13(18)3/h6-11,14H,5H2,1-4H3,(H,22,23)/t14-/m0/s1
InChIKeyXFOISHMWPLYBCB-AWEZNQCLSA-N
XLogP4.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

ethyl 2-chloro-5-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 132656487
ethyl 2-chloro-5-[[(2S)-2-(4-chloro-3,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 93487406
ethyl 2-chloro-4-[2-(2-chlorophenoxy)propanoylamino]benzoate
CID 43886476
(2S)-N-(3-chloro-4-fluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 28631237
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
CID 28578411
N-[3-(aminomethyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 16793312
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 38013113
ethyl 2-chloro-4-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]benzoate
CID 92685751
2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
N-(4-butylphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43905153

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate (CID 30400702) is ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is XFOISHMWPLYBCB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22ClNO4/c1-5-25-20(24)16-11-15(9-10-17(16)21)22-19(23)14(4)26-18-8-6-7-12(2)13(18)3/h6-11,14H,5H2,1-4H3,(H,22,23)/t14-/m0/s1.
What are the key properties of ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate?
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate has a molecular weight of 375.85 g/mol, XLogP of 4.54, 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-(2,3-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 30400702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).