2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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

C25H11F3O6 — CID 90224449

IUPAC2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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=C1OC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C25H11F3O6/c26-25(27,28)24(13-4-2-1-3-5-13)18-9-16-14(20(29)33-22(16)31)7-11(18)6-12-8-15-17(10-19(12)24)23(32)34-21(15)30/h1-5,7-10H,6H2
InChIKeyMOANTZJVCMFSRB-UHFFFAOYSA-N
MW464.35 g/mol
LogP4.11
Rot. Bonds1

About 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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 90224449) has the molecular formula C25H11F3O6 and a molecular weight of 464.35 g/mol. Its IUPAC name is 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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 CID90224449
Molecular FormulaC25H11F3O6
Molecular Weight464.35 g/mol
Exact Mass464.05
IUPAC Name2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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=C1OC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O
InChIInChI=1S/C25H11F3O6/c26-25(27,28)24(13-4-2-1-3-5-13)18-9-16-14(20(29)33-22(16)31)7-11(18)6-12-8-15-17(10-19(12)24)23(32)34-21(15)30/h1-5,7-10H,6H2
InChIKeyMOANTZJVCMFSRB-UHFFFAOYSA-N
XLogP4.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.35
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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 90224449) is 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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=C1OC(=O)c2cc3c(cc21)Cc1cc2c(cc1C3(c1ccccc1)C(F)(F)F)C(=O)OC2=O.
What is the InChIKey of 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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 MOANTZJVCMFSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F3O6/c26-25(27,28)24(13-4-2-1-3-5-13)18-9-16-14(20(29)33-22(16)31)7-11(18)6-12-8-15-17(10-19(12)24)23(32)34-21(15)30/h1-5,7-10H,6H2.
What are the key properties of 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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)-7,17-dioxapentacyclo[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 464.35 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(trifluoromethyl)-7,17-dioxapentacyclo[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 90224449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).