2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate

C21H24ClNO4 — CID 53265937

IUPAC2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate
SMILESCc1cc(OC(C)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H24ClNO4/c1-13(2)12-26-21(25)16-5-7-17(8-6-16)23-20(24)15(4)27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24)
InChIKeyGXRPAELERRMDAM-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.87
Rot. Bonds7

About 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate

2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate (PubChem CID 53265937) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate
PubChem CID53265937
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate
SMILESCc1cc(OC(C)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1Cl
InChIInChI=1S/C21H24ClNO4/c1-13(2)12-26-21(25)16-5-7-17(8-6-16)23-20(24)15(4)27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24)
InChIKeyGXRPAELERRMDAM-UHFFFAOYSA-N
XLogP4.87
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 ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850
2-(4-chloro-3-methylphenoxy)-N-(4-iodophenyl)propanamide
CID 53265997
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
CID 132656492
2-(4-chloro-3-methylphenoxy)-N-(4-cyanophenyl)propanamide
CID 2993977
methyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191615
methyl 4-[2-(3,4-dimethylphenoxy)propanoylamino]benzoate
CID 53266248
3-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzamide
CID 53288806
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
butyl 4-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzoate
CID 53266872
(2S)-2-(4-chloro-3-methylphenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 26802583
hexyl 4-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]benzoate
CID 19191626

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate (CID 53265937) is 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate is Cc1cc(OC(C)C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)ccc1Cl.
What is the InChIKey of 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate?
The InChIKey is GXRPAELERRMDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13(2)12-26-21(25)16-5-7-17(8-6-16)23-20(24)15(4)27-18-9-10-19(22)14(3)11-18/h5-11,13,15H,12H2,1-4H3,(H,23,24).
What are the key properties of 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate?
2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[2-(4-chloro-3-methylphenoxy)propanoylamino]benzoate is sourced from PubChem (CID 53265937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).