2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate

C24H31NO4 — CID 19191364

IUPAC2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate
SMILESCCCc1ccc(OCCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-6-19-8-14-22(15-9-19)28-16-5-7-23(26)25-21-12-10-20(11-13-21)24(27)29-17-18(2)3/h8-15,18H,4-7,16-17H2,1-3H3,(H,25,26)
InChIKeyPYJUMBJUKSAISP-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.25
Rot. Bonds11

About 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate

2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate (PubChem CID 19191364) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate
PubChem CID19191364
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate
SMILESCCCc1ccc(OCCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1
InChIInChI=1S/C24H31NO4/c1-4-6-19-8-14-22(15-9-19)28-16-5-7-23(26)25-21-12-10-20(11-13-21)24(27)29-17-18(2)3/h8-15,18H,4-7,16-17H2,1-3H3,(H,25,26)
InChIKeyPYJUMBJUKSAISP-UHFFFAOYSA-N
XLogP5.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.25
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

butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
4-(4-ethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19173503
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
N-(4-butylphenyl)-3-(4-ethylphenoxy)propanamide
CID 108795729
3-(4-fluorophenoxy)-N-(4-propylphenyl)propanamide
CID 112816800
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
CID 19237060
propan-2-yl 4-[3-(4-ethylphenoxy)propanoylamino]benzoate
CID 108807279
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
ethyl 4-[4-(4-nitrophenoxy)butanoylamino]benzoate
CID 142721835
butyl 4-(decanoylamino)benzoate
CID 3404776

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate?
The IUPAC name of 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate (CID 19191364) is 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate is CCCc1ccc(OCCCC(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1.
What is the InChIKey of 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate?
The InChIKey is PYJUMBJUKSAISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-4-6-19-8-14-22(15-9-19)28-16-5-7-23(26)25-21-12-10-20(11-13-21)24(27)29-17-18(2)3/h8-15,18H,4-7,16-17H2,1-3H3,(H,25,26).
What are the key properties of 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate?
2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[4-(4-propylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19191364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).