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

C25H33NO4 — CID 19237131

IUPACbutyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C25H33NO4/c1-5-6-14-30-25(28)20-9-7-10-21(17-20)26-24(27)11-8-15-29-22-12-13-23(18(2)3)19(4)16-22/h7,9-10,12-13,16-18H,5-6,8,11,14-15H2,1-4H3,(H,26,27)
InChIKeySGYSLTHNQILLRT-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.87
Rot. Bonds11

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

butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (PubChem CID 19237131) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
PubChem CID19237131
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Namebutyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C25H33NO4/c1-5-6-14-30-25(28)20-9-7-10-21(17-20)26-24(27)11-8-15-29-22-12-13-23(18(2)3)19(4)16-22/h7,9-10,12-13,16-18H,5-6,8,11,14-15H2,1-4H3,(H,26,27)
InChIKeySGYSLTHNQILLRT-UHFFFAOYSA-N
XLogP5.87
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

propyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072273
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267
butyl 3-[4-(4-methylphenoxy)butanoylamino]benzoate
CID 19173477
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
methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 730025
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
butyl 3-[4-(2-methoxyphenoxy)butanoylamino]benzoate
CID 19180963
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
propyl 3-[3-(4-methylphenoxy)propanoylamino]benzoate
CID 108802826
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The IUPAC name of butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (CID 19237131) is butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The canonical SMILES for butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is CCCCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The InChIKey is SGYSLTHNQILLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-5-6-14-30-25(28)20-9-7-10-21(17-20)26-24(27)11-8-15-29-22-12-13-23(18(2)3)19(4)16-22/h7,9-10,12-13,16-18H,5-6,8,11,14-15H2,1-4H3,(H,26,27).
What are the key properties of butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate has a molecular weight of 411.54 g/mol, XLogP of 5.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19237131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).