methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate

C23H26BrNO3 — CID 67485995

IUPACmethyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H26BrNO3/c1-17(4-6-19-9-13-21(24)14-10-19)3-5-18-7-11-20(12-8-18)23(27)25-16-15-22(26)28-2/h4,6-14,17H,3,5,15-16H2,1-2H3,(H,25,27)
InChIKeyWENGBMRTIRNLQM-UHFFFAOYSA-N
MW444.37 g/mol
LogP5.02
Rot. Bonds9

About methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate

methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate (PubChem CID 67485995) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
PubChem CID67485995
Molecular FormulaC23H26BrNO3
Molecular Weight444.37 g/mol
Exact Mass443.11
IUPAC Namemethyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCC(C)C=Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H26BrNO3/c1-17(4-6-19-9-13-21(24)14-10-19)3-5-18-7-11-20(12-8-18)23(27)25-16-15-22(26)28-2/h4,6-14,17H,3,5,15-16H2,1-2H3,(H,25,27)
InChIKeyWENGBMRTIRNLQM-UHFFFAOYSA-N
XLogP5.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-(4-hydroxy-3-methylbutyl)benzoyl]amino]propanoate
CID 67485224
methyl 3-[[4-[4-(4-bromophenoxy)butyl]benzoyl]amino]propanoate
CID 67485632
methyl 3-[[4-[(1R)-1-(4-bromophenyl)-7-hydroxyheptyl]benzoyl]amino]propanoate
CID 67484389
propan-2-yl 3-[3-[(4-bromobenzoyl)amino]propanoylamino]propanoate
CID 51256412
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275
4-bromo-N-[3-oxo-3-[2-(4-propan-2-ylphenyl)ethylamino]propyl]benzamide
CID 24683750
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574591
4-bromo-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 62657874
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574552
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-bromobenzoyl)amino]propanoate
CID 8574554
methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate
CID 58352957
methyl 3-[2-(4-bromophenyl)sulfanylpropanoylamino]propanoate
CID 47265301

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate (CID 67485995) is methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCC(C)C=Cc2ccc(Br)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate?
The InChIKey is WENGBMRTIRNLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrNO3/c1-17(4-6-19-9-13-21(24)14-10-19)3-5-18-7-11-20(12-8-18)23(27)25-16-15-22(26)28-2/h4,6-14,17H,3,5,15-16H2,1-2H3,(H,25,27).
What are the key properties of methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate?
methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate has a molecular weight of 444.37 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[5-(4-bromophenyl)-3-methylpent-4-enyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67485995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).