12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C29H11F3O7 — CID 90710228

IUPAC12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)c1ccc(F)c(F)c1F)C(=O)OC2=O
InChIInChI=1S/C29H11F3O7/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13-15(27(35)38-25(13)33)10-21(18)37-22-11-16-14(9-19(22)29)26(34)39-28(16)36/h1-11H
InChIKeyHMGRUZARDNCKDB-UHFFFAOYSA-N
MW528.39 g/mol
LogP5.21
Rot. Bonds2

About 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 90710228) has the molecular formula C29H11F3O7 and a molecular weight of 528.39 g/mol. Its IUPAC name is 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
PubChem CID90710228
Molecular FormulaC29H11F3O7
Molecular Weight528.39 g/mol
Exact Mass528.05
IUPAC Name12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESO=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)c1ccc(F)c(F)c1F)C(=O)OC2=O
InChIInChI=1S/C29H11F3O7/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13-15(27(35)38-25(13)33)10-21(18)37-22-11-16-14(9-19(22)29)26(34)39-28(16)36/h1-11H
InChIKeyHMGRUZARDNCKDB-UHFFFAOYSA-N
XLogP5.21
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.39
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The IUPAC name of 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 90710228) is 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is O=C1OC(=O)c2cc3c(cc21)Oc1cc2c(cc1C3(c1ccccc1)c1ccc(F)c(F)c1F)C(=O)OC2=O.
What is the InChIKey of 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The InChIKey is HMGRUZARDNCKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H11F3O7/c30-20-7-6-17(23(31)24(20)32)29(12-4-2-1-3-5-12)18-8-13-15(27(35)38-25(13)33)10-21(18)37-22-11-16-14(9-19(22)29)26(34)39-28(16)36/h1-11H.
What are the key properties of 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 528.39 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-12-(2,3,4-trifluorophenyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 90710228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).