methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate

C25H27BrFNO3 — CID 126668257

IUPACmethyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C(=O)C2CCCCC2)C(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C25H27BrFNO3/c1-17(19-9-11-21(26)12-10-19)28(25(30)20-6-4-3-5-7-20)23-15-18(14-22(27)16-23)8-13-24(29)31-2/h8-17,20H,3-7H2,1-2H3/b13-8+
InChIKeyDVSDUNVMSIYRGT-MDWZMJQESA-N
MW488.40 g/mol
LogP6.45
Rot. Bonds6

About methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate

methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (PubChem CID 126668257) has the molecular formula C25H27BrFNO3 and a molecular weight of 488.40 g/mol. Its IUPAC name is methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
PubChem CID126668257
Molecular FormulaC25H27BrFNO3
Molecular Weight488.40 g/mol
Exact Mass487.12
IUPAC Namemethyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cc(F)cc(N(C(=O)C2CCCCC2)C(C)c2ccc(Br)cc2)c1
InChIInChI=1S/C25H27BrFNO3/c1-17(19-9-11-21(26)12-10-19)28(25(30)20-6-4-3-5-7-20)23-15-18(14-22(27)16-23)8-13-24(29)31-2/h8-17,20H,3-7H2,1-2H3/b13-8+
InChIKeyDVSDUNVMSIYRGT-MDWZMJQESA-N
XLogP6.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.40
LogP ≤ 56.45
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 3-[3-[[(4-bromophenyl)-hydroxymethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 123388653
cyclohexanecarbonyl chloride;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(4-bromophenyl)-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 159493146
methyl (E)-3-[3-[(4-bromo-2-fluorophenyl)methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 140902107
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]-hydroxymethyl]amino]phenyl]prop-2-enoate
CID 144922304
methyl (Z)-3-(3-fluoro-5-propan-2-ylphenyl)prop-2-enoate
CID 171723562
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (E)-3-[3-[[[4-(1,2-benzothiazol-5-yl)phenyl]-hydroxymethyl]-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 144922399
N-[1-(4-bromophenyl)ethyl]-N-methylcyclopropanecarboxamide
CID 163259808
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[hydroxy-[4-(1-methylindazol-5-yl)phenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate
CID 170056374
methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]-5-fluorophenyl]prop-2-enoate;methyl (E)-3-[3-[[(1S,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]-[[4-[4-(dimethylamino)phenyl]-2-fluorophenyl]methyl]amino]phenyl]prop-2-enoate;methyl (E)-3-[3-[[[2-chloro-4-[4-(dimethylamino)phenyl]phenyl]-deuteriomethyl]-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate
CID 158758158
methyl (E)-3-[3-(bromoamino)-5-fluorophenyl]prop-2-enoate
CID 129120743
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-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate (CID 126668257) is methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is COC(=O)/C=C/c1cc(F)cc(N(C(=O)C2CCCCC2)C(C)c2ccc(Br)cc2)c1.
What is the InChIKey of methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
The InChIKey is DVSDUNVMSIYRGT-MDWZMJQESA-N. The full InChI is InChI=1S/C25H27BrFNO3/c1-17(19-9-11-21(26)12-10-19)28(25(30)20-6-4-3-5-7-20)23-15-18(14-22(27)16-23)8-13-24(29)31-2/h8-17,20H,3-7H2,1-2H3/b13-8+.
What are the key properties of methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate?
methyl (E)-3-[3-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate has a molecular weight of 488.40 g/mol, XLogP of 6.45, 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-[1-(4-bromophenyl)ethyl-(cyclohexanecarbonyl)amino]-5-fluorophenyl]prop-2-enoate is sourced from PubChem (CID 126668257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).