[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate

C27H21F3N2O10 — CID 21036138

IUPAC[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate
SMILESC=CC(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cn3)cc2C(F)(F)F)nc1
InChIInChI=1S/C27H21F3N2O10/c1-3-24(33)40-14-36-18-5-8-21(31-12-18)26(35)42-17-6-9-22(20(11-17)27(28,29)30)38-16-39-23-10-7-19(13-32-23)37-15-41-25(34)4-2/h3-13H,1-2,14-16H2
InChIKeyVPIINFSULUSZTA-UHFFFAOYSA-N
MW590.46 g/mol
LogP4.26
Rot. Bonds14

About [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate

[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate (PubChem CID 21036138) has the molecular formula C27H21F3N2O10 and a molecular weight of 590.46 g/mol. Its IUPAC name is [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Name[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate
PubChem CID21036138
Molecular FormulaC27H21F3N2O10
Molecular Weight590.46 g/mol
Exact Mass590.11
IUPAC Name[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate
SMILESC=CC(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cn3)cc2C(F)(F)F)nc1
InChIInChI=1S/C27H21F3N2O10/c1-3-24(33)40-14-36-18-5-8-21(31-12-18)26(35)42-17-6-9-22(20(11-17)27(28,29)30)38-16-39-23-10-7-19(13-32-23)37-15-41-25(34)4-2/h3-13H,1-2,14-16H2
InChIKeyVPIINFSULUSZTA-UHFFFAOYSA-N
XLogP4.26
TPSA141.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate?
The IUPAC name of [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate (CID 21036138) is [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate.
What is the SMILES notation for [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate?
The canonical SMILES for [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate is C=CC(=O)OCOc1ccc(OCOc2ccc(OC(=O)c3ccc(OCOC(=O)C=C)cn3)cc2C(F)(F)F)nc1.
What is the InChIKey of [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate?
The InChIKey is VPIINFSULUSZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O10/c1-3-24(33)40-14-36-18-5-8-21(31-12-18)26(35)42-17-6-9-22(20(11-17)27(28,29)30)38-16-39-23-10-7-19(13-32-23)37-15-41-25(34)4-2/h3-13H,1-2,14-16H2.
What are the key properties of [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate?
[4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate has a molecular weight of 590.46 g/mol, XLogP of 4.26, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(prop-2-enoyloxymethoxy)-2-pyridinyl]oxymethoxy]-3-(trifluoromethyl)phenyl] 5-(prop-2-enoyloxymethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 21036138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).