methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate

C25H28BrNO3 — CID 140902095

IUPACmethyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cccc(N(Cc2ccc(Br)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C25H28BrNO3/c1-18(25(29)30-2)15-20-7-6-10-23(16-20)27(17-19-11-13-22(26)14-12-19)24(28)21-8-4-3-5-9-21/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3/b18-15+
InChIKeyOXXREKLRUISORP-OBGWFSINSA-N
MW470.41 g/mol
LogP6.14
Rot. Bonds6

About methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate

methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate (PubChem CID 140902095) has the molecular formula C25H28BrNO3 and a molecular weight of 470.41 g/mol. Its IUPAC name is methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate
PubChem CID140902095
Molecular FormulaC25H28BrNO3
Molecular Weight470.41 g/mol
Exact Mass469.13
IUPAC Namemethyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1cccc(N(Cc2ccc(Br)cc2)C(=O)C2CCCCC2)c1
InChIInChI=1S/C25H28BrNO3/c1-18(25(29)30-2)15-20-7-6-10-23(16-20)27(17-19-11-13-22(26)14-12-19)24(28)21-8-4-3-5-9-21/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3/b18-15+
InChIKeyOXXREKLRUISORP-OBGWFSINSA-N
XLogP6.14
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.41
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl (E)-3-[4-[[N-(cyclohexanecarbonyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 10228969
tert-butyl 3-[4-[[N-(cyclohexanecarbonyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]anilino]methyl]phenyl]prop-2-enoate
CID 85319699
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-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
N-[[4-[4-(dimethylamino)phenyl]phenyl]methyl]-N-[3-[(E)-3-oxoprop-1-enyl]phenyl]cyclohexanecarboxamide;methoxymethane
CID 144922429
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
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-[cyclohexanecarbonyl-[[4-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]amino]phenyl]prop-2-enoate
CID 11731307
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-(3-fluoro-4-methylsulfonylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717023

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate (CID 140902095) is methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1cccc(N(Cc2ccc(Br)cc2)C(=O)C2CCCCC2)c1.
What is the InChIKey of methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate?
The InChIKey is OXXREKLRUISORP-OBGWFSINSA-N. The full InChI is InChI=1S/C25H28BrNO3/c1-18(25(29)30-2)15-20-7-6-10-23(16-20)27(17-19-11-13-22(26)14-12-19)24(28)21-8-4-3-5-9-21/h6-7,10-16,21H,3-5,8-9,17H2,1-2H3/b18-15+.
What are the key properties of methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate?
methyl (E)-3-[3-[(4-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate has a molecular weight of 470.41 g/mol, XLogP of 6.14, 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-bromophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 140902095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).