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

C24H23F3N2O5 — CID 173202776

IUPACmethyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C24H23F3N2O5/c1-32-23(31)29-12-10-28(11-13-29)21(30)8-6-16-3-2-4-19(24(25,26)27)22(16)18-5-7-20-17(15-18)9-14-33-34-20/h2-8,15H,9-14H2,1H3/b8-6+
InChIKeyYQVSNZYNYKVGIL-SOFGYWHQSA-N
MW476.45 g/mol
LogP4.16
Rot. Bonds3

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

methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 173202776) has the molecular formula C24H23F3N2O5 and a molecular weight of 476.45 g/mol. Its IUPAC name is methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
PubChem CID173202776
Molecular FormulaC24H23F3N2O5
Molecular Weight476.45 g/mol
Exact Mass476.16
IUPAC Namemethyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1
InChIInChI=1S/C24H23F3N2O5/c1-32-23(31)29-12-10-28(11-13-29)21(30)8-6-16-3-2-4-19(24(25,26)27)22(16)18-5-7-20-17(15-18)9-14-33-34-20/h2-8,15H,9-14H2,1H3/b8-6+
InChIKeyYQVSNZYNYKVGIL-SOFGYWHQSA-N
XLogP4.16
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.16
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 methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 173202776) is methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)/C=C/c2cccc(C(F)(F)F)c2-c2ccc3c(c2)CCOO3)CC1.
What is the InChIKey of methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
The InChIKey is YQVSNZYNYKVGIL-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H23F3N2O5/c1-32-23(31)29-12-10-28(11-13-29)21(30)8-6-16-3-2-4-19(24(25,26)27)22(16)18-5-7-20-17(15-18)9-14-33-34-20/h2-8,15H,9-14H2,1H3/b8-6+.
What are the key properties of methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate?
methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 476.45 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[2-(3,4-dihydro-1,2-benzodioxin-6-yl)-3-(trifluoromethyl)phenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 173202776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).