(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

C21H20N2O5 — CID 19560815

IUPAC(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20N2O5/c24-19(15-4-7-17(8-5-15)22-10-2-1-3-11-22)9-6-16-12-20-21(28-14-27-20)13-18(16)23(25)26/h4-9,12-13H,1-3,10-11,14H2/b9-6+
InChIKeyJGLCWPUCVSQDAB-RMKNXTFCSA-N
MW380.40 g/mol
LogP4.21
Rot. Bonds5

About (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one

(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (PubChem CID 19560815) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
PubChem CID19560815
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C21H20N2O5/c24-19(15-4-7-17(8-5-15)22-10-2-1-3-11-22)9-6-16-12-20-21(28-14-27-20)13-18(16)23(25)26/h4-9,12-13H,1-3,10-11,14H2/b9-6+
InChIKeyJGLCWPUCVSQDAB-RMKNXTFCSA-N
XLogP4.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-imidazol-1-ylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19569734
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768
(E)-1-(azepan-1-yl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9036654
3-(4,5-dimethoxy-2-nitrophenyl)-1-(4-morpholin-4-ylphenyl)prop-2-en-1-one
CID 4815913
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-3-(2-fluorophenyl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one
CID 19560783
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9269233
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2880704
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716648

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one (CID 19560815) is (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
The InChIKey is JGLCWPUCVSQDAB-RMKNXTFCSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-19(15-4-7-17(8-5-15)22-10-2-1-3-11-22)9-6-16-12-20-21(28-14-27-20)13-18(16)23(25)26/h4-9,12-13H,1-3,10-11,14H2/b9-6+.
What are the key properties of (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one?
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one has a molecular weight of 380.40 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-piperidin-1-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 19560815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).