(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

C18H21NO4 — CID 6441085

IUPAC(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc2c(cc1/C=C/C=C/C(=O)N1CCCCC1)OCO2
InChIInChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+
InChIKeyNCSVIEQJHMEYFR-FCXRPNKRSA-N
MW315.37 g/mol
LogP3.01
Rot. Bonds4

About (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (PubChem CID 6441085) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
PubChem CID6441085
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
SMILESCOc1cc2c(cc1/C=C/C=C/C(=O)N1CCCCC1)OCO2
InChIInChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+
InChIKeyNCSVIEQJHMEYFR-FCXRPNKRSA-N
XLogP3.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one (CID 6441085) is (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one is COc1cc2c(cc1/C=C/C=C/C(=O)N1CCCCC1)OCO2.
What is the InChIKey of (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
The InChIKey is NCSVIEQJHMEYFR-FCXRPNKRSA-N. The full InChI is InChI=1S/C18H21NO4/c1-21-15-12-17-16(22-13-23-17)11-14(15)7-3-4-8-18(20)19-9-5-2-6-10-19/h3-4,7-8,11-12H,2,5-6,9-10,13H2,1H3/b7-3+,8-4+.
What are the key properties of (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one?
(2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one has a molecular weight of 315.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(6-methoxy-1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one is sourced from PubChem (CID 6441085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).