2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone

C26H13F3O5 — CID 90222633

IUPAC2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
SMILESO=C1CC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C26H13F3O5/c27-26(28,29)25(14-4-2-1-3-5-14)19-9-16-15(21(30)11-22(16)31)7-12(19)6-13-8-17-18(10-20(13)25)24(33)34-23(17)32/h1-5,7-10H,6,11H2
InChIKeyDOQYVTDIDCITKI-UHFFFAOYSA-N
MW462.38 g/mol
LogP4.57
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone

2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone (PubChem CID 90222633) has the molecular formula C26H13F3O5 and a molecular weight of 462.38 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
PubChem CID90222633
Molecular FormulaC26H13F3O5
Molecular Weight462.38 g/mol
Exact Mass462.07
IUPAC Name2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone
SMILESO=C1CC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C26H13F3O5/c27-26(28,29)25(14-4-2-1-3-5-14)19-9-16-15(21(30)11-22(16)31)7-12(19)6-13-8-17-18(10-20(13)25)24(33)34-23(17)32/h1-5,7-10H,6,11H2
InChIKeyDOQYVTDIDCITKI-UHFFFAOYSA-N
XLogP4.57
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The IUPAC name of 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone (CID 90222633) is 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone is O=C1CC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
The InChIKey is DOQYVTDIDCITKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F3O5/c27-26(28,29)25(14-4-2-1-3-5-14)19-9-16-15(21(30)11-22(16)31)7-12(19)6-13-8-17-18(10-20(13)25)24(33)34-23(17)32/h1-5,7-10H,6,11H2.
What are the key properties of 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone?
2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone has a molecular weight of 462.38 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-7-oxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(20),3,5(9),10,13,15(19)-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 90222633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).