(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate

C26H27F5O4 — CID 101397290

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate
SMILESC/C1=C\CCCCCCCCOc2cc(ccc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)OC1
InChIInChI=1S/C26H27F5O4/c1-16-9-7-5-3-2-4-6-8-12-33-20-13-17(34-14-16)10-11-18(20)26(32)35-15-19-21(27)23(29)25(31)24(30)22(19)28/h9-11,13H,2-8,12,14-15H2,1H3/b16-9+
InChIKeyPBHWHNIKNSCXEO-CXUHLZMHSA-N
MW498.49 g/mol
LogP7.19
Rot. Bonds3

About (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate

(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate (PubChem CID 101397290) has the molecular formula C26H27F5O4 and a molecular weight of 498.49 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate
PubChem CID101397290
Molecular FormulaC26H27F5O4
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate
SMILESC/C1=C\CCCCCCCCOc2cc(ccc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)OC1
InChIInChI=1S/C26H27F5O4/c1-16-9-7-5-3-2-4-6-8-12-33-20-13-17(34-14-16)10-11-18(20)26(32)35-15-19-21(27)23(29)25(31)24(30)22(19)28/h9-11,13H,2-8,12,14-15H2,1H3/b16-9+
InChIKeyPBHWHNIKNSCXEO-CXUHLZMHSA-N
XLogP7.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate (CID 101397290) is (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate is C/C1=C\CCCCCCCCOc2cc(ccc2C(=O)OCc2c(F)c(F)c(F)c(F)c2F)OC1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate?
The InChIKey is PBHWHNIKNSCXEO-CXUHLZMHSA-N. The full InChI is InChI=1S/C26H27F5O4/c1-16-9-7-5-3-2-4-6-8-12-33-20-13-17(34-14-16)10-11-18(20)26(32)35-15-19-21(27)23(29)25(31)24(30)22(19)28/h9-11,13H,2-8,12,14-15H2,1H3/b16-9+.
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate?
(2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate has a molecular weight of 498.49 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl (4Z)-4-methyl-2,14-dioxabicyclo[13.3.1]nonadeca-1(19),4,15,17-tetraene-16-carboxylate is sourced from PubChem (CID 101397290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).