(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one

C21H25NO4 — CID 95266560

IUPAC(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C21H25NO4/c1-2-18-16(15-7-3-4-9-19(15)26-18)10-11-20(23)22-12-6-5-8-17(22)21-24-13-14-25-21/h3-4,7,9-11,17,21H,2,5-6,8,12-14H2,1H3/b11-10+/t17-/m0/s1
InChIKeyPMQNVWHMEORTTI-DVQDXYAYSA-N
MW355.43 g/mol
LogP3.76
Rot. Bonds4

About (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one

(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one (PubChem CID 95266560) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
PubChem CID95266560
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one
SMILESCCc1oc2ccccc2c1/C=C/C(=O)N1CCCC[C@H]1C1OCCO1
InChIInChI=1S/C21H25NO4/c1-2-18-16(15-7-3-4-9-19(15)26-18)10-11-20(23)22-12-6-5-8-17(22)21-24-13-14-25-21/h3-4,7,9-11,17,21H,2,5-6,8,12-14H2,1H3/b11-10+/t17-/m0/s1
InChIKeyPMQNVWHMEORTTI-DVQDXYAYSA-N
XLogP3.76
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one (CID 95266560) is (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one is CCc1oc2ccccc2c1/C=C/C(=O)N1CCCC[C@H]1C1OCCO1.
What is the InChIKey of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
The InChIKey is PMQNVWHMEORTTI-DVQDXYAYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-2-18-16(15-7-3-4-9-19(15)26-18)10-11-20(23)22-12-6-5-8-17(22)21-24-13-14-25-21/h3-4,7,9-11,17,21H,2,5-6,8,12-14H2,1H3/b11-10+/t17-/m0/s1.
What are the key properties of (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one?
(E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one has a molecular weight of 355.43 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2S)-2-(1,3-dioxolan-2-yl)piperidin-1-yl]-3-(2-ethyl-1-benzofuran-3-yl)prop-2-en-1-one is sourced from PubChem (CID 95266560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).