methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate

C22H27NO4 — CID 19173575

IUPACmethyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-9-13-19(14-10-17)27-15-5-6-20(24)23-18-11-7-16(8-12-18)21(25)26-4/h7-14H,5-6,15H2,1-4H3,(H,23,24)
InChIKeyDGJFTVRGCVHXRZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.57
Rot. Bonds7

About methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate

methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate (PubChem CID 19173575) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
PubChem CID19173575
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-9-13-19(14-10-17)27-15-5-6-20(24)23-18-11-7-16(8-12-18)21(25)26-4/h7-14H,5-6,15H2,1-4H3,(H,23,24)
InChIKeyDGJFTVRGCVHXRZ-UHFFFAOYSA-N
XLogP4.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.57
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-[4-(4-tert-butylphenoxy)butanoylcarbamothioylamino]benzoate
CID 19188696
propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
methyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 710358
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
CID 19237060
methyl 4-[[2-[2-(4-tert-butylphenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7855555
methyl 4-[3-(4-chlorophenoxy)propanoylamino]benzoate
CID 108802931
3-(4-tert-butylphenoxy)-N-(4-methylphenyl)propanamide
CID 18266665
4-(4-tert-butylphenoxy)-N-(3,4-dichlorophenyl)butanamide
CID 19173834
methyl 4-[[2-(4-tert-butylanilino)-2-oxoethyl]amino]benzoate
CID 9082993

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate (CID 19173575) is methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
The InChIKey is DGJFTVRGCVHXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)17-9-13-19(14-10-17)27-15-5-6-20(24)23-18-11-7-16(8-12-18)21(25)26-4/h7-14H,5-6,15H2,1-4H3,(H,23,24).
What are the key properties of methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate?
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19173575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).