methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate

C21H22N2O5 — CID 163551722

IUPACmethyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-28-21(27)16-4-6-17(7-5-16)22-10-12-23(13-11-22)20(26)9-3-15-2-8-18(24)19(25)14-15/h2-9,14,24-25H,10-13H2,1H3/b9-3+
InChIKeyFJQJJVFLALISDI-YCRREMRBSA-N
MW382.42 g/mol
LogP2.25
Rot. Bonds4

About methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate

methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate (PubChem CID 163551722) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
PubChem CID163551722
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cc1
InChIInChI=1S/C21H22N2O5/c1-28-21(27)16-4-6-17(7-5-16)22-10-12-23(13-11-22)20(26)9-3-15-2-8-18(24)19(25)14-15/h2-9,14,24-25H,10-13H2,1H3/b9-3+
InChIKeyFJQJJVFLALISDI-YCRREMRBSA-N
XLogP2.25
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 78501609
methyl 4-[3-(4-methylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 76857450
methyl 4-[2-[4-[2-(3,4-dihydroxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 68977211
(E)-3-(6-methoxynaphthalen-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9272098
methyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 102603155
methyl 4-[(E)-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-3-oxoprop-1-enyl]benzoate
CID 108729462
methyl 5-[(E)-3-[4-(3-hydroxy-4-methoxyphenyl)piperazin-1-yl]-3-oxoprop-1-enyl]pyridine-2-carboxylate
CID 166279815
methyl 4-[(E)-3-(4-aminopiperidin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 92922385
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
methyl 4-[4-[2-(4-hydroxyphenyl)acetyl]piperazin-1-yl]benzoate
CID 70711272
methyl 4-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]benzoate
CID 26535461
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9158468

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate (CID 163551722) is methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC2)cc1.
What is the InChIKey of methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate?
The InChIKey is FJQJJVFLALISDI-YCRREMRBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-28-21(27)16-4-6-17(7-5-16)22-10-12-23(13-11-22)20(26)9-3-15-2-8-18(24)19(25)14-15/h2-9,14,24-25H,10-13H2,1H3/b9-3+.
What are the key properties of methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate?
methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate has a molecular weight of 382.42 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 163551722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).