(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate

C20H20BrNO2 — CID 167316068

IUPAC(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C20H20BrNO2/c21-18-8-4-5-16(15-18)9-10-19(23)24-20(11-13-22-14-12-20)17-6-2-1-3-7-17/h1-10,15,22H,11-14H2/b10-9+
InChIKeyVOTYJQGQJYYAMC-MDZDMXLPSA-N
MW386.29 g/mol
LogP4.28
Rot. Bonds4

About (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate

(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate (PubChem CID 167316068) has the molecular formula C20H20BrNO2 and a molecular weight of 386.29 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
PubChem CID167316068
Molecular FormulaC20H20BrNO2
Molecular Weight386.29 g/mol
Exact Mass385.07
IUPAC Name(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Br)c1)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C20H20BrNO2/c21-18-8-4-5-16(15-18)9-10-19(23)24-20(11-13-22-14-12-20)17-6-2-1-3-7-17/h1-10,15,22H,11-14H2/b10-9+
InChIKeyVOTYJQGQJYYAMC-MDZDMXLPSA-N
XLogP4.28
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.29
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-phenylpiperidin-4-yl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 167314637
(4-phenylpiperidin-4-yl) (E)-3-(2-methylphenyl)prop-2-enoate
CID 167314795
(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate
CID 167314933
(4-phenylpiperidin-4-yl) 2,4,6-tribromobenzoate
CID 167314703
(4-phenylpiperidin-4-yl) 4-bromobenzoate
CID 167315681
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
(4-phenylpiperidin-4-yl) 2-aminobenzoate
CID 167315238

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate (CID 167316068) is (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Br)c1)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?
The InChIKey is VOTYJQGQJYYAMC-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H20BrNO2/c21-18-8-4-5-16(15-18)9-10-19(23)24-20(11-13-22-14-12-20)17-6-2-1-3-7-17/h1-10,15,22H,11-14H2/b10-9+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate?
(4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate has a molecular weight of 386.29 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-3-(3-bromophenyl)prop-2-enoate is sourced from PubChem (CID 167316068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).