propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate

C24H31NO4 — CID 2072273

IUPACpropyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C24H31NO4/c1-5-13-29-24(27)19-8-6-9-20(16-19)25-23(26)10-7-14-28-21-11-12-22(17(2)3)18(4)15-21/h6,8-9,11-12,15-17H,5,7,10,13-14H2,1-4H3,(H,25,26)
InChIKeyMGIBFMFPARVOEG-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.48
Rot. Bonds10

About propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate

propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (PubChem CID 2072273) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namepropyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
PubChem CID2072273
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Namepropyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C24H31NO4/c1-5-13-29-24(27)19-8-6-9-20(16-19)25-23(26)10-7-14-28-21-11-12-22(17(2)3)18(4)15-21/h6,8-9,11-12,15-17H,5,7,10,13-14H2,1-4H3,(H,25,26)
InChIKeyMGIBFMFPARVOEG-UHFFFAOYSA-N
XLogP5.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate with MolForge

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Related Compounds

butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 163662061
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 730025
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
hexyl 4-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19172754
N-(2-butoxyphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072263
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The IUPAC name of propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (CID 2072273) is propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The canonical SMILES for propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is CCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The InChIKey is MGIBFMFPARVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-13-29-24(27)19-8-6-9-20(16-19)25-23(26)10-7-14-28-21-11-12-22(17(2)3)18(4)15-21/h6,8-9,11-12,15-17H,5,7,10,13-14H2,1-4H3,(H,25,26).
What are the key properties of propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 2072273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).