methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate

C21H22BrNO2 — CID 68742116

IUPACmethyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2ccc(N3CCCCC3)c(Br)c2)c1
InChIInChI=1S/C21H22BrNO2/c1-25-21(24)11-8-16-6-5-7-17(14-16)18-9-10-20(19(22)15-18)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3/b11-8+
InChIKeyWBEOSVLJJZOVEW-DHZHZOJOSA-N
MW400.32 g/mol
LogP5.29
Rot. Bonds4

About methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate

methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate (PubChem CID 68742116) has the molecular formula C21H22BrNO2 and a molecular weight of 400.32 g/mol. Its IUPAC name is methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate
PubChem CID68742116
Molecular FormulaC21H22BrNO2
Molecular Weight400.32 g/mol
Exact Mass399.08
IUPAC Namemethyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc(-c2ccc(N3CCCCC3)c(Br)c2)c1
InChIInChI=1S/C21H22BrNO2/c1-25-21(24)11-8-16-6-5-7-17(14-16)18-9-10-20(19(22)15-18)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3/b11-8+
InChIKeyWBEOSVLJJZOVEW-DHZHZOJOSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.32
LogP ≤ 55.29
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-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(2-piperidin-1-ylphenyl)prop-2-enoate
CID 169479575
methyl (E)-3-[3-[cyclohexanecarbonyl-[[4-(4-pyrrolidin-1-ylphenyl)phenyl]methyl]amino]phenyl]prop-2-enoate
CID 126717084
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
ethyl 3-(3-piperidin-1-ylphenyl)prop-2-enoate
CID 169480960
methyl (E)-3-[4-[4-[4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-nitrophenyl]piperazin-1-yl]-3-nitrophenyl]prop-2-enoate
CID 55570134
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
1-(5-methoxy-2-piperidin-1-ylphenyl)ethanone
CID 117338408
ethyl 3-(3-pyrrolidin-1-ylphenyl)prop-2-enoate
CID 169480918
methyl (E)-3-(4-bromo-3-hydroxyphenyl)prop-2-enoate
CID 12641155
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate (CID 68742116) is methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate is COC(=O)/C=C/c1cccc(-c2ccc(N3CCCCC3)c(Br)c2)c1.
What is the InChIKey of methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate?
The InChIKey is WBEOSVLJJZOVEW-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H22BrNO2/c1-25-21(24)11-8-16-6-5-7-17(14-16)18-9-10-20(19(22)15-18)23-12-3-2-4-13-23/h5-11,14-15H,2-4,12-13H2,1H3/b11-8+.
What are the key properties of methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate?
methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate has a molecular weight of 400.32 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(3-bromo-4-piperidin-1-ylphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 68742116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).