butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate

C21H24ClNO4 — CID 28567491

IUPACbutyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-3-5-13-26-21(25)15-9-11-17(12-10-15)23-20(24)19(4-2)27-18-8-6-7-16(22)14-18/h6-12,14,19H,3-5,13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyYPSVQJUUBSSUKE-IBGZPJMESA-N
MW389.88 g/mol
LogP5.09
Rot. Bonds9

About butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate

butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate (PubChem CID 28567491) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
PubChem CID28567491
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namebutyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClNO4/c1-3-5-13-26-21(25)15-9-11-17(12-10-15)23-20(24)19(4-2)27-18-8-6-7-16(22)14-18/h6-12,14,19H,3-5,13H2,1-2H3,(H,23,24)/t19-/m0/s1
InChIKeyYPSVQJUUBSSUKE-IBGZPJMESA-N
XLogP5.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(2R)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28635665
butyl 4-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 92676627
4-[2-(3-chlorophenoxy)butanoylamino]benzoic acid
CID 43886456
butyl 4-[2-(4-fluorophenoxy)butanoylamino]benzoate
CID 46763449
(2S)-N-(4-acetamidophenyl)-2-(3-chlorophenoxy)butanamide
CID 92681679
(2R)-2-(3-chlorophenoxy)-N-(4-phenoxyphenyl)butanamide
CID 28576952
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
(2S)-2-(3-chlorophenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 94020227
butyl 4-[[(2S)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 95076819
(2S)-2-(3-chlorophenoxy)-N-(3-methylphenyl)butanamide
CID 92671807
butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate
CID 4549301
2-(3-chlorophenoxy)-N-[4-(diethylsulfamoyl)phenyl]butanamide
CID 17106640

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate (CID 28567491) is butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cccc(Cl)c2)cc1.
What is the InChIKey of butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
The InChIKey is YPSVQJUUBSSUKE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-3-5-13-26-21(25)15-9-11-17(12-10-15)23-20(24)19(4-2)27-18-8-6-7-16(22)14-18/h6-12,14,19H,3-5,13H2,1-2H3,(H,23,24)/t19-/m0/s1.
What are the key properties of butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate?
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 28567491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).