ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate

C21H24ClNO4 — CID 28636858

IUPACethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C21H24ClNO4/c1-5-18(27-19-11-13(3)7-8-14(19)4)20(24)23-15-9-10-16(17(22)12-15)21(25)26-6-2/h7-12,18H,5-6H2,1-4H3,(H,23,24)/t18-/m1/s1
InChIKeyOGKASQUSMNJXOI-GOSISDBHSA-N
MW389.88 g/mol
LogP4.93
Rot. Bonds7

About ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate

ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 28636858) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID28636858
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Nameethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cc(C)ccc2C)cc1Cl
InChIInChI=1S/C21H24ClNO4/c1-5-18(27-19-11-13(3)7-8-14(19)4)20(24)23-15-9-10-16(17(22)12-15)21(25)26-6-2/h7-12,18H,5-6H2,1-4H3,(H,23,24)/t18-/m1/s1
InChIKeyOGKASQUSMNJXOI-GOSISDBHSA-N
XLogP4.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-(4-tert-butylphenoxy)butanoylamino]-2-chlorobenzoate
CID 132665522
(2R)-N-(3-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 92681805
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050
(2R)-2-(2,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 92646353
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
2-(2,5-dimethylphenoxy)butanehydrazide
CID 54792983
ethyl 2-chloro-5-(2-naphthalen-1-yloxybutanoylamino)benzoate
CID 43910406
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate (CID 28636858) is ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H](CC)Oc2cc(C)ccc2C)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is OGKASQUSMNJXOI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-5-18(27-19-11-13(3)7-8-14(19)4)20(24)23-15-9-10-16(17(22)12-15)21(25)26-6-2/h7-12,18H,5-6H2,1-4H3,(H,23,24)/t18-/m1/s1.
What are the key properties of ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate?
ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 28636858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).