[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate

C28H22F4O2 — CID 58756033

IUPAC[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C28H22F4O2/c1-15-11-16(2)25(17(3)12-15)27(33)34-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(29)18(4)26(23)28(30,31)32/h5-14H,1-4H3
InChIKeyRYCWUOZGKXJPLA-UHFFFAOYSA-N
MW466.47 g/mol
LogP8.12
Rot. Bonds3

About [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate

[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate (PubChem CID 58756033) has the molecular formula C28H22F4O2 and a molecular weight of 466.47 g/mol. Its IUPAC name is [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
PubChem CID58756033
Molecular FormulaC28H22F4O2
Molecular Weight466.47 g/mol
Exact Mass466.16
IUPAC Name[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C28H22F4O2/c1-15-11-16(2)25(17(3)12-15)27(33)34-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(29)18(4)26(23)28(30,31)32/h5-14H,1-4H3
InChIKeyRYCWUOZGKXJPLA-UHFFFAOYSA-N
XLogP8.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.47
LogP ≤ 58.12
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-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate (CID 58756033) is [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(F)cc4c3)cc2)c(C)c1.
What is the InChIKey of [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is RYCWUOZGKXJPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F4O2/c1-15-11-16(2)25(17(3)12-15)27(33)34-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(29)18(4)26(23)28(30,31)32/h5-14H,1-4H3.
What are the key properties of [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
[4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 466.47 g/mol, XLogP of 8.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-fluoro-6-methyl-5-(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 58756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).