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

C21H24BrNO4 — CID 19206221

IUPACmethyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrNO4/c1-14(2)15-9-10-19(18(22)13-15)27-11-5-8-20(24)23-17-7-4-6-16(12-17)21(25)26-3/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,24)
InChIKeySTNTYUWWHMQDDX-UHFFFAOYSA-N
MW434.33 g/mol
LogP5.16
Rot. Bonds8

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

methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate (PubChem CID 19206221) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
PubChem CID19206221
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)c1
InChIInChI=1S/C21H24BrNO4/c1-14(2)15-9-10-19(18(22)13-15)27-11-5-8-20(24)23-17-7-4-6-16(12-17)21(25)26-3/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,24)
InChIKeySTNTYUWWHMQDDX-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 55.16
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

4-(2-bromo-4-propan-2-ylphenoxy)-N-(3-chlorophenyl)butanamide
CID 19206243
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19206218
N-(4-acetylphenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206321
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
4-(2-bromo-4-propan-2-ylphenoxy)-N-(3,5-dichlorophenyl)butanamide
CID 19206246
N-(2-bromophenyl)-4-(2-bromo-4-propan-2-ylphenoxy)butanamide
CID 19206365
4-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(diethylamino)phenyl]butanamide
CID 19206319
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-pentoxyphenyl)butanamide
CID 19206216
4-(2-bromo-4-propan-2-ylphenoxy)-N-(2-methyl-6-propan-2-ylphenyl)butanamide
CID 19206202
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19206305
butyl 3-[4-(2-bromo-4-tert-butylphenoxy)butanoylamino]benzoate
CID 19201838
methyl 3-[4-(3-methyl-4-propan-2-ylphenoxy)butanoylamino]benzoate
CID 2072267

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The IUPAC name of methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate (CID 19206221) is methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate.
What is the SMILES notation for methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The canonical SMILES for methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate is COC(=O)c1cccc(NC(=O)CCCOc2ccc(C(C)C)cc2Br)c1.
What is the InChIKey of methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate?
The InChIKey is STNTYUWWHMQDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-14(2)15-9-10-19(18(22)13-15)27-11-5-8-20(24)23-17-7-4-6-16(12-17)21(25)26-3/h4,6-7,9-10,12-14H,5,8,11H2,1-3H3,(H,23,24).
What are the key properties of methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate?
methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate has a molecular weight of 434.33 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]benzoate is sourced from PubChem (CID 19206221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).