(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate

C32H27F5O3 — CID 59787690

IUPAC(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)Oc2cc(F)c3c(F)c(C)c(F)cc3c2)c(F)c1
InChIInChI=1S/C32H27F5O3/c1-15-5-6-27(39-14-15)19-7-16(2)28(17(3)8-19)21-11-24(34)30(25(35)12-21)32(38)40-22-9-20-10-23(33)18(4)31(37)29(20)26(36)13-22/h7-13,15,27H,5-6,14H2,1-4H3
InChIKeyKFYVKRMXYIKVMX-UHFFFAOYSA-N
MW554.56 g/mol
LogP8.83
Rot. Bonds4

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

(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate (PubChem CID 59787690) has the molecular formula C32H27F5O3 and a molecular weight of 554.56 g/mol. Its IUPAC name is (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate.

Molecular Properties

Compound Name(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate
PubChem CID59787690
Molecular FormulaC32H27F5O3
Molecular Weight554.56 g/mol
Exact Mass554.19
IUPAC Name(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate
SMILESCc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)Oc2cc(F)c3c(F)c(C)c(F)cc3c2)c(F)c1
InChIInChI=1S/C32H27F5O3/c1-15-5-6-27(39-14-15)19-7-16(2)28(17(3)8-19)21-11-24(34)30(25(35)12-21)32(38)40-22-9-20-10-23(33)18(4)31(37)29(20)26(36)13-22/h7-13,15,27H,5-6,14H2,1-4H3
InChIKeyKFYVKRMXYIKVMX-UHFFFAOYSA-N
XLogP8.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.56
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate?
The IUPAC name of (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate (CID 59787690) is (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate.
What is the SMILES notation for (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate?
The canonical SMILES for (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate is Cc1cc(C2CCC(C)CO2)cc(C)c1-c1cc(F)c(C(=O)Oc2cc(F)c3c(F)c(C)c(F)cc3c2)c(F)c1.
What is the InChIKey of (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate?
The InChIKey is KFYVKRMXYIKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F5O3/c1-15-5-6-27(39-14-15)19-7-16(2)28(17(3)8-19)21-11-24(34)30(25(35)12-21)32(38)40-22-9-20-10-23(33)18(4)31(37)29(20)26(36)13-22/h7-13,15,27H,5-6,14H2,1-4H3.
What are the key properties of (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate?
(4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate has a molecular weight of 554.56 g/mol, XLogP of 8.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,7-trifluoro-6-methylnaphthalen-2-yl) 4-[2,6-dimethyl-4-(5-methyloxan-2-yl)phenyl]-2,6-difluorobenzoate is sourced from PubChem (CID 59787690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).