(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol

C22H31NO6 — CID 14500431

IUPAC(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol
SMILESCCN1CCCCC1C(O)COc1cccc2c1CCC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H27NO2.C4H4O4/c1-2-19-12-4-3-10-16(19)17(20)13-21-18-11-6-8-14-7-5-9-15(14)18;5-3(6)1-2-4(7)8/h6,8,11,16-17,20H,2-5,7,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRSGGXTWXJJIGLU-BTJKTKAUSA-N
MW405.49 g/mol
LogP2.50
Rot. Bonds7

About (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol

(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol (PubChem CID 14500431) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol
PubChem CID14500431
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol
SMILESCCN1CCCCC1C(O)COc1cccc2c1CCC2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C18H27NO2.C4H4O4/c1-2-19-12-4-3-10-16(19)17(20)13-21-18-11-6-8-14-7-5-9-15(14)18;5-3(6)1-2-4(7)8/h6,8,11,16-17,20H,2-5,7,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyRSGGXTWXJJIGLU-BTJKTKAUSA-N
XLogP2.50
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol?
The IUPAC name of (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol (CID 14500431) is (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol is CCN1CCCCC1C(O)COc1cccc2c1CCC2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol?
The InChIKey is RSGGXTWXJJIGLU-BTJKTKAUSA-N. The full InChI is InChI=1S/C18H27NO2.C4H4O4/c1-2-19-12-4-3-10-16(19)17(20)13-21-18-11-6-8-14-7-5-9-15(14)18;5-3(6)1-2-4(7)8/h6,8,11,16-17,20H,2-5,7,9-10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol?
(Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol has a molecular weight of 405.49 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-(2,3-dihydro-1H-inden-4-yloxy)-1-(1-ethylpiperidin-2-yl)ethanol is sourced from PubChem (CID 14500431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).