(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate

C22H23Cl2NO4 — CID 167314933

IUPAC(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate
SMILESCOc1c(Cl)cc(Cl)c(OC)c1/C=C/C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C22H23Cl2NO4/c1-27-20-16(21(28-2)18(24)14-17(20)23)8-9-19(26)29-22(10-12-25-13-11-22)15-6-4-3-5-7-15/h3-9,14,25H,10-13H2,1-2H3/b9-8+
InChIKeyABRNWMQKDONEEI-CMDGGOBGSA-N
MW436.34 g/mol
LogP4.85
Rot. Bonds6

About (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate

(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate (PubChem CID 167314933) has the molecular formula C22H23Cl2NO4 and a molecular weight of 436.34 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate
PubChem CID167314933
Molecular FormulaC22H23Cl2NO4
Molecular Weight436.34 g/mol
Exact Mass435.10
IUPAC Name(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate
SMILESCOc1c(Cl)cc(Cl)c(OC)c1/C=C/C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C22H23Cl2NO4/c1-27-20-16(21(28-2)18(24)14-17(20)23)8-9-19(26)29-22(10-12-25-13-11-22)15-6-4-3-5-7-15/h3-9,14,25H,10-13H2,1-2H3/b9-8+
InChIKeyABRNWMQKDONEEI-CMDGGOBGSA-N
XLogP4.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-bromophenyl)prop-2-enoate
CID 167316068
(4-phenylpiperidin-4-yl) 2,4,6-trichlorobenzoate
CID 167316403
(4-phenylpiperidin-4-yl) 3,4-dimethoxybenzoate
CID 167316365
(4-phenylpiperidin-4-yl) 2-chloroacetate
CID 167316132
(4-phenylpiperidin-4-yl) 2-bromo-2-methylpropanoate
CID 167316143
(4-phenylpiperidin-4-yl) 2-phenoxypropanoate
CID 167315051
4-O-tert-butyl 1-O-(4-phenylpiperidin-4-yl) butanedioate
CID 167316030
ethane;4-methoxy-4-phenylpiperidine
CID 144662797
(4-phenylpiperidin-4-yl) 2,3-dichloropropanoate
CID 167315272
(4-phenylpiperidin-4-yl) 2,5-dimethylbenzoate
CID 167315352

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate (CID 167314933) is (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate is COc1c(Cl)cc(Cl)c(OC)c1/C=C/C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate?
The InChIKey is ABRNWMQKDONEEI-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H23Cl2NO4/c1-27-20-16(21(28-2)18(24)14-17(20)23)8-9-19(26)29-22(10-12-25-13-11-22)15-6-4-3-5-7-15/h3-9,14,25H,10-13H2,1-2H3/b9-8+.
What are the key properties of (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate?
(4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate has a molecular weight of 436.34 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) (E)-3-(3,5-dichloro-2,6-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 167314933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).