methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

C24H25BrFNO3 — CID 140902107

IUPACmethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(Br)cc2F)C(=O)C2CCCCC2)c1
InChIInChI=1S/C24H25BrFNO3/c1-30-23(28)13-10-17-6-5-9-21(14-17)27(24(29)18-7-3-2-4-8-18)16-19-11-12-20(25)15-22(19)26/h5-6,9-15,18H,2-4,7-8,16H2,1H3/b13-10+
InChIKeyXRHBWTYGFPCNSP-JLHYYAGUSA-N
MW474.37 g/mol
LogP5.89
Rot. Bonds6

About methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (PubChem CID 140902107) has the molecular formula C24H25BrFNO3 and a molecular weight of 474.37 g/mol. Its IUPAC name is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
PubChem CID140902107
Molecular FormulaC24H25BrFNO3
Molecular Weight474.37 g/mol
Exact Mass473.10
IUPAC Namemethyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(N(Cc2ccc(Br)cc2F)C(=O)C2CCCCC2)c1
InChIInChI=1S/C24H25BrFNO3/c1-30-23(28)13-10-17-6-5-9-21(14-17)27(24(29)18-7-3-2-4-8-18)16-19-11-12-20(25)15-22(19)26/h5-6,9-15,18H,2-4,7-8,16H2,1H3/b13-10+
InChIKeyXRHBWTYGFPCNSP-JLHYYAGUSA-N
XLogP5.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-methyl-4-[(E)-3-oxobut-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 59205472
methyl (E)-3-[3-[cyclohexanecarbonyl-[[2-hydroxy-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11103317
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-(2,6-difluorophenyl)ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10951379
methyl (E)-3-[3-[[4-(4-chlorophenyl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 126717157
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(hydroxymethyl)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717139
methyl (E)-3-[3-[cyclohexanecarbonyl-[[3-(trifluoromethyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 10993966
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307
ethane;methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(methylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;hydrate
CID 145278111
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate (CID 140902107) is methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(N(Cc2ccc(Br)cc2F)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
The InChIKey is XRHBWTYGFPCNSP-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H25BrFNO3/c1-30-23(28)13-10-17-6-5-9-21(14-17)27(24(29)18-7-3-2-4-8-18)16-19-11-12-20(25)15-22(19)26/h5-6,9-15,18H,2-4,7-8,16H2,1H3/b13-10+.
What are the key properties of methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate?
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate has a molecular weight of 474.37 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate is sourced from PubChem (CID 140902107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).