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

C22H27NO4 — CID 2072267

IUPACmethyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C22H27NO4/c1-15(2)20-11-10-19(13-16(20)3)27-12-6-9-21(24)23-18-8-5-7-17(14-18)22(25)26-4/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)
InChIKeyZUIWYPBMRIUWBS-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.70
Rot. Bonds8

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

methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (PubChem CID 2072267) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
PubChem CID2072267
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C22H27NO4/c1-15(2)20-11-10-19(13-16(20)3)27-12-6-9-21(24)23-18-8-5-7-17(14-18)22(25)26-4/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24)
InChIKeyZUIWYPBMRIUWBS-UHFFFAOYSA-N
XLogP4.70
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 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
butyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237131
methyl 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 730025
amino 3-[[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 163662061
N-(4-bromophenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072293
4-(3-methyl-4-propan-2-ylphenoxy)-N-(4-phenylmethoxyphenyl)butanamide
CID 2072259
propyl 3-[4-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 19191236
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19206221
N-(2,4-dimethylphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072237
cyclohexyl 4-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 19237132
N-(3-methylphenyl)-2-(3-methyl-4-propan-2-ylphenoxy)acetamide
CID 729999
N-(2-butoxyphenyl)-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
CID 2072263

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate (CID 2072267) is methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The InChIKey is ZUIWYPBMRIUWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-15(2)20-11-10-19(13-16(20)3)27-12-6-9-21(24)23-18-8-5-7-17(14-18)22(25)26-4/h5,7-8,10-11,13-15H,6,9,12H2,1-4H3,(H,23,24).
What are the key properties of methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate?
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate has a molecular weight of 369.46 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 2072267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).