propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate

C21H24ClNO4 — CID 19191236

IUPACpropyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H24ClNO4/c1-3-11-27-21(25)16-6-4-7-17(14-16)23-20(24)8-5-12-26-18-9-10-19(22)15(2)13-18/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3,(H,23,24)
InChIKeyBKBYOINHBCJZFK-UHFFFAOYSA-N
MW389.88 g/mol
LogP5.01
Rot. Bonds9

About propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate

propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate (PubChem CID 19191236) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
PubChem CID19191236
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namepropyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)c1
InChIInChI=1S/C21H24ClNO4/c1-3-11-27-21(25)16-6-4-7-17(14-16)23-20(24)8-5-12-26-18-9-10-19(22)15(2)13-18/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3,(H,23,24)
InChIKeyBKBYOINHBCJZFK-UHFFFAOYSA-N
XLogP5.01
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 ≤ 55.01
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

propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
4-(4-chloro-3-methylphenoxy)-N-(3-sulfamoylphenyl)butanamide
CID 17485300
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
2-(4-chloro-3-methylphenoxy)-N-(3-hexoxyphenyl)acetamide
CID 17094710
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N,N-diethylbenzamide
CID 17194482
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
2-(4-chloro-3-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4942951
propyl 3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]benzoate
CID 108808028

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The IUPAC name of propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate (CID 19191236) is propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The canonical SMILES for propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate is CCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(Cl)c(C)c2)c1.
What is the InChIKey of propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
The InChIKey is BKBYOINHBCJZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-3-11-27-21(25)16-6-4-7-17(14-16)23-20(24)8-5-12-26-18-9-10-19(22)15(2)13-18/h4,6-7,9-10,13-14H,3,5,8,11-12H2,1-2H3,(H,23,24).
What are the key properties of propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate?
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate has a molecular weight of 389.88 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19191236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).