methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate

C21H24BrNO4 — CID 67485632

IUPACmethyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H24BrNO4/c1-26-20(24)13-14-23-21(25)17-7-5-16(6-8-17)4-2-3-15-27-19-11-9-18(22)10-12-19/h5-12H,2-4,13-15H2,1H3,(H,23,25)
InChIKeyQEKQMERIWHQFKG-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.14
Rot. Bonds10

About methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate

methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate (PubChem CID 67485632) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
PubChem CID67485632
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(Br)cc2)cc1
InChIInChI=1S/C21H24BrNO4/c1-26-20(24)13-14-23-21(25)17-7-5-16(6-8-17)4-2-3-15-27-19-11-9-18(22)10-12-19/h5-12H,2-4,13-15H2,1H3,(H,23,25)
InChIKeyQEKQMERIWHQFKG-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.14
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 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
3-[[4-[7-(4-pentylphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 67486020
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601
3-[[4-[4-[4-(4-pentylphenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
CID 67485040
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
3-[[4-[7-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 67485973
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
methyl 3-[[4-[(4-tert-butylphenoxy)methyl]benzoyl]amino]propanoate
CID 40655214
4-butoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 7997659
methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
CID 67485995
methyl 4-[2-(4-bromophenyl)ethoxy]benzoate
CID 66812433
(4-fluorophenyl) 3-[(4-bromobenzoyl)amino]propanoate
CID 26687697

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate (CID 67485632) is methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCCCOc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate?
The InChIKey is QEKQMERIWHQFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-26-20(24)13-14-23-21(25)17-7-5-16(6-8-17)4-2-3-15-27-19-11-9-18(22)10-12-19/h5-12H,2-4,13-15H2,1H3,(H,23,25).
What are the key properties of methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate?
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate has a molecular weight of 434.33 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67485632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).