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

C29H22F6O2 — CID 58756004

IUPAC[4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(C(F)(F)F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C29H22F6O2/c1-15-11-16(2)25(17(3)12-15)27(36)37-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(28(30,31)32)18(4)26(23)29(33,34)35/h5-14H,1-4H3
InChIKeyAVOWTDCDFPZOQQ-UHFFFAOYSA-N
MW516.48 g/mol
LogP9.00
Rot. Bonds3

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

[4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate (PubChem CID 58756004) has the molecular formula C29H22F6O2 and a molecular weight of 516.48 g/mol. Its IUPAC name is [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
PubChem CID58756004
Molecular FormulaC29H22F6O2
Molecular Weight516.48 g/mol
Exact Mass516.15
IUPAC Name[4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(C(F)(F)F)cc4c3)cc2)c(C)c1
InChIInChI=1S/C29H22F6O2/c1-15-11-16(2)25(17(3)12-15)27(36)37-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(28(30,31)32)18(4)26(23)29(33,34)35/h5-14H,1-4H3
InChIKeyAVOWTDCDFPZOQQ-UHFFFAOYSA-N
XLogP9.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.48
LogP ≤ 59.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl) 2,4,6-trimethylbenzene-1,3-dicarboxylate
CID 34063964
6-[4-[difluoro-(2,4,6-trimethylphenyl)methoxy]phenyl]-2-methyl-1-(trifluoromethyl)naphthalene
CID 58755986
(4-fluoro-3-methylphenyl) 2,4,6-trimethylbenzoate
CID 118592858
(3,4-dimethylphenyl) 2-fluoro-6-(trifluoromethyl)benzoate
CID 91731514
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
2-[difluoro-(2,4,6-trimethylphenyl)methoxy]-6-[4-methyl-3-(trifluoromethyl)phenyl]naphthalene
CID 58756011
(4-chloro-3,5-dimethylphenyl) 2,4,6-trimethylbenzoate
CID 19166017
[3-fluoro-4-methyl-5-(trifluoromethyl)phenyl] 4-(2,4-dimethylphenyl)-2-methylbenzoate
CID 58756043
4-(4-methoxyphenyl)-2-(trifluoromethyl)benzoic acid
CID 107333222
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
phenyl 6-methoxy-2-methyl-3-(trifluoromethyl)benzoate
CID 67067577
(3,5-dimethylphenyl) 2-(trifluoromethyl)benzoate
CID 532425

Frequently Asked Questions

What is the IUPAC name of [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate (CID 58756004) is [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(-c3ccc4c(C(F)(F)F)c(C)c(C(F)(F)F)cc4c3)cc2)c(C)c1.
What is the InChIKey of [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is AVOWTDCDFPZOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6O2/c1-15-11-16(2)25(17(3)12-15)27(36)37-22-8-5-19(6-9-22)20-7-10-23-21(13-20)14-24(28(30,31)32)18(4)26(23)29(33,34)35/h5-14H,1-4H3.
What are the key properties of [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate?
[4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 516.48 g/mol, XLogP of 9.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-methyl-5,7-bis(trifluoromethyl)naphthalen-2-yl]phenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 58756004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).