5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one

C34H24F6O4 — CID 58982792

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C(c2cc(C)c3c(c2C)C(c2ccccc2)C(=O)O3)(C(F)(F)F)C(F)(F)F)cc2c1OC(=O)C2c1ccccc1
InChIInChI=1S/C34H24F6O4/c1-17-14-22(16-23-26(30(41)43-28(17)23)20-10-6-4-7-11-20)32(33(35,36)37,34(38,39)40)24-15-18(2)29-25(19(24)3)27(31(42)44-29)21-12-8-5-9-13-21/h4-16,26-27H,1-3H3
InChIKeyAOSOXVDWTNBQFU-UHFFFAOYSA-N
MW610.55 g/mol
LogP8.12
Rot. Bonds4

About 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one

5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one (PubChem CID 58982792) has the molecular formula C34H24F6O4 and a molecular weight of 610.55 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one
PubChem CID58982792
Molecular FormulaC34H24F6O4
Molecular Weight610.55 g/mol
Exact Mass610.16
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one
SMILESCc1cc(C(c2cc(C)c3c(c2C)C(c2ccccc2)C(=O)O3)(C(F)(F)F)C(F)(F)F)cc2c1OC(=O)C2c1ccccc1
InChIInChI=1S/C34H24F6O4/c1-17-14-22(16-23-26(30(41)43-28(17)23)20-10-6-4-7-11-20)32(33(35,36)37,34(38,39)40)24-15-18(2)29-25(19(24)3)27(31(42)44-29)21-12-8-5-9-13-21/h4-16,26-27H,1-3H3
InChIKeyAOSOXVDWTNBQFU-UHFFFAOYSA-N
XLogP8.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.55
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-cyclohexyl-5-methyl-3H-1-benzofuran-2-one
CID 44282957
2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-hydroxy-, reaction products with o-xylene
CID 56846395
5,7-Di-tert-butyl-3-(2,3-dimethylphenyl)-2(3H)-benzofuranone
CID 9798510
2(3H)-Benzofuranone, 5,7-bis(1,1-dimethylethyl)-3-(3,4-dimethylphenyl)-
CID 9950307
6-cyclohexyl-3,5-dimethyl-3H-1-benzofuran-2-one
CID 44283182
(3aS,9bR)-6,9-dimethyl-3-methylidene-8-[[2-(trifluoromethyl)phenyl]methoxy]-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-2-one
CID 137660157
methyl (4R,4aR,11bS)-4,7,11b-trimethyl-9-oxo-2,3,4a,5,6,8-hexahydro-1H-naphtho[2,1-f][1]benzofuran-4-carboxylate
CID 11595333
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] (E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoate
CID 137652157
(3S,3aS,9bR)-3,6,9-trimethyl-8-[[4-(trifluoromethyl)phenyl]methoxy]-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
CID 145970018
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 137639173
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] 3-(trifluoromethyl)benzoate
CID 137641453
[(3aS,9bR)-6,9-dimethyl-3-methylidene-2-oxo-3a,4,5,9b-tetrahydrobenzo[g][1]benzofuran-8-yl] 4-(trifluoromethyl)benzoate
CID 137651745

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one (CID 58982792) is 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one is Cc1cc(C(c2cc(C)c3c(c2C)C(c2ccccc2)C(=O)O3)(C(F)(F)F)C(F)(F)F)cc2c1OC(=O)C2c1ccccc1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one?
The InChIKey is AOSOXVDWTNBQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24F6O4/c1-17-14-22(16-23-26(30(41)43-28(17)23)20-10-6-4-7-11-20)32(33(35,36)37,34(38,39)40)24-15-18(2)29-25(19(24)3)27(31(42)44-29)21-12-8-5-9-13-21/h4-16,26-27H,1-3H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one?
5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one has a molecular weight of 610.55 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-(7-methyl-2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propan-2-yl]-4,7-dimethyl-3-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 58982792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).