[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate

C27H21F3O2 — CID 59787686

IUPAC[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C27H21F3O2/c1-14-9-15(2)24(16(3)10-14)27(31)32-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)25(20)23(29)12-19/h5-13H,1-4H3
InChIKeyUHMBJGHVTVCQBR-UHFFFAOYSA-N
MW434.46 g/mol
LogP7.38
Rot. Bonds3

About [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate

[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate (PubChem CID 59787686) has the molecular formula C27H21F3O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate
PubChem CID59787686
Molecular FormulaC27H21F3O2
Molecular Weight434.46 g/mol
Exact Mass434.15
IUPAC Name[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C27H21F3O2/c1-14-9-15(2)24(16(3)10-14)27(31)32-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)25(20)23(29)12-19/h5-13H,1-4H3
InChIKeyUHMBJGHVTVCQBR-UHFFFAOYSA-N
XLogP7.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate (CID 59787686) is [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(-c3cc(F)c4c(F)c(C)c(F)cc4c3)cc2)c(C)c1.
What is the InChIKey of [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is UHMBJGHVTVCQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3O2/c1-14-9-15(2)24(16(3)10-14)27(31)32-21-7-5-18(6-8-21)19-11-20-13-22(28)17(4)26(30)25(20)23(29)12-19/h5-13H,1-4H3.
What are the key properties of [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate?
[4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 434.46 g/mol, XLogP of 7.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4,5,7-trifluoro-6-methylnaphthalen-2-yl)phenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 59787686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).