ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate

C26H26F3NO5 — CID 173202783

IUPACethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C26H26F3NO5/c1-2-33-25(32)21-8-3-4-14-30(21)23(31)12-10-17-6-5-7-20(26(27,28)29)24(17)19-9-11-22-18(16-19)13-15-34-35-22/h5-7,9-12,16,21H,2-4,8,13-15H2,1H3/b12-10+
InChIKeyAAJOQINKMCOSHL-ZRDIBKRKSA-N
MW489.49 g/mol
LogP5.20
Rot. Bonds5

About ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate

ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate (PubChem CID 173202783) has the molecular formula C26H26F3NO5 and a molecular weight of 489.49 g/mol. Its IUPAC name is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate
PubChem CID173202783
Molecular FormulaC26H26F3NO5
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Nameethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccc2c(c1)CCOO2
InChIInChI=1S/C26H26F3NO5/c1-2-33-25(32)21-8-3-4-14-30(21)23(31)12-10-17-6-5-7-20(26(27,28)29)24(17)19-9-11-22-18(16-19)13-15-34-35-22/h5-7,9-12,16,21H,2-4,8,13-15H2,1H3/b12-10+
InChIKeyAAJOQINKMCOSHL-ZRDIBKRKSA-N
XLogP5.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate (CID 173202783) is ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1C(=O)/C=C/c1cccc(C(F)(F)F)c1-c1ccc2c(c1)CCOO2.
What is the InChIKey of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate?
The InChIKey is AAJOQINKMCOSHL-ZRDIBKRKSA-N. The full InChI is InChI=1S/C26H26F3NO5/c1-2-33-25(32)21-8-3-4-14-30(21)23(31)12-10-17-6-5-7-20(26(27,28)29)24(17)19-9-11-22-18(16-19)13-15-34-35-22/h5-7,9-12,16,21H,2-4,8,13-15H2,1H3/b12-10+.
What are the key properties of ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate?
ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate has a molecular weight of 489.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperidine-2-carboxylate is sourced from PubChem (CID 173202783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).