methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate

C18H18ClNO4 — CID 43904326

IUPACmethyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-13-8-6-7-12(19)11-13)17(21)20-15-10-5-4-9-14(15)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)
InChIKeyWCTYJHCUPNVHCU-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.92
Rot. Bonds6

About methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate

methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate (PubChem CID 43904326) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
PubChem CID43904326
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namemethyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
SMILESCCC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C18H18ClNO4/c1-3-16(24-13-8-6-7-12(19)11-13)17(21)20-15-10-5-4-9-14(15)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21)
InChIKeyWCTYJHCUPNVHCU-UHFFFAOYSA-N
XLogP3.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[2-(3-chlorophenoxy)butanoylamino]benzamide
CID 46772085
2-(3-chlorophenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 43915885
(2S)-2-(3-chlorophenoxy)-N-(2-ethylsulfanylphenyl)butanamide
CID 92682680
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
N-(3-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 43916773
ethyl 2-[[(2S)-2-(3-methoxyphenoxy)butanoyl]amino]benzoate
CID 30391174
methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28635665
(2R)-N-(4-chloro-2-methylphenyl)-2-(3-chlorophenoxy)butanamide
CID 28632431
ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 92676557
2-(3-chlorophenoxy)-N-(2,5-dimethylphenyl)butanamide
CID 43905074
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
(2S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)butanamide
CID 92681679

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate (CID 43904326) is methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate is CCC(Oc1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate?
The InChIKey is WCTYJHCUPNVHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-3-16(24-13-8-6-7-12(19)11-13)17(21)20-15-10-5-4-9-14(15)18(22)23-2/h4-11,16H,3H2,1-2H3,(H,20,21).
What are the key properties of methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate?
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate is sourced from PubChem (CID 43904326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).