[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate

C27H20F4O2 — CID 59787652

IUPAC[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(-c3ccc4c(F)c(C)c(F)cc4c3)c(F)c2)c(C)c1
InChIInChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)27(32)33-19-11-22(29)25(23(30)12-19)17-5-6-20-18(9-17)10-21(28)16(4)26(20)31/h5-12H,1-4H3
InChIKeyKDENNPUHYRNGJN-UHFFFAOYSA-N
MW452.45 g/mol
LogP7.52
Rot. Bonds3

About [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate

[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate (PubChem CID 59787652) has the molecular formula C27H20F4O2 and a molecular weight of 452.45 g/mol. Its IUPAC name is [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate
PubChem CID59787652
Molecular FormulaC27H20F4O2
Molecular Weight452.45 g/mol
Exact Mass452.14
IUPAC Name[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2cc(F)c(-c3ccc4c(F)c(C)c(F)cc4c3)c(F)c2)c(C)c1
InChIInChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)27(32)33-19-11-22(29)25(23(30)12-19)17-5-6-20-18(9-17)10-21(28)16(4)26(20)31/h5-12H,1-4H3
InChIKeyKDENNPUHYRNGJN-UHFFFAOYSA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.45
LogP ≤ 57.52
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-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate (CID 59787652) is [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2cc(F)c(-c3ccc4c(F)c(C)c(F)cc4c3)c(F)c2)c(C)c1.
What is the InChIKey of [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate?
The InChIKey is KDENNPUHYRNGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F4O2/c1-13-7-14(2)24(15(3)8-13)27(32)33-19-11-22(29)25(23(30)12-19)17-5-6-20-18(9-17)10-21(28)16(4)26(20)31/h5-12H,1-4H3.
What are the key properties of [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate?
[4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate has a molecular weight of 452.45 g/mol, XLogP of 7.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-difluoro-6-methylnaphthalen-2-yl)-3,5-difluorophenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 59787652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).