methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate

C27H17F3O2 — CID 162399378

IUPACmethyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1ccc(C(F)(F)F)cc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C27H17F3O2/c1-32-26(31)16-10-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)25-15-17(27(28,29)30)11-13-23(25)24(22)14-16/h2-15H,1H3/b19-18-,22-20-,24-23-,25-21-
InChIKeyMZGKBCZFAPYGLK-VIIGPTJHSA-N
MW430.43 g/mol
LogP7.47
Rot. Bonds1

About methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate

methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate (PubChem CID 162399378) has the molecular formula C27H17F3O2 and a molecular weight of 430.43 g/mol. Its IUPAC name is methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate.

Molecular Properties

Compound Namemethyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate
PubChem CID162399378
Molecular FormulaC27H17F3O2
Molecular Weight430.43 g/mol
Exact Mass430.12
IUPAC Namemethyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-c1ccc(C(F)(F)F)cc1-c1ccccc1-c1ccccc1-2
InChIInChI=1S/C27H17F3O2/c1-32-26(31)16-10-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)25-15-17(27(28,29)30)11-13-23(25)24(22)14-16/h2-15H,1H3/b19-18-,22-20-,24-23-,25-21-
InChIKeyMZGKBCZFAPYGLK-VIIGPTJHSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Cobaltous 2-naphthenic acid
CID 14048876
Ethyl 2-naphthoate
CID 76363
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
(R)-4-(4-(2,2-difluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630568
(R)-4-(4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl)-7-(4-(trifluoromethyl)phenyl)-2-naphthoic acid
CID 42630802
Magnesium naphthenate
CID 21264818
Lead naphthenates
CID 25021832

Frequently Asked Questions

What is the IUPAC name of methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate?
The IUPAC name of methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate (CID 162399378) is methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate.
What is the SMILES notation for methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate?
The canonical SMILES for methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate is COC(=O)c1ccc2c(c1)-c1ccc(C(F)(F)F)cc1-c1ccccc1-c1ccccc1-2.
What is the InChIKey of methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate?
The InChIKey is MZGKBCZFAPYGLK-VIIGPTJHSA-N. The full InChI is InChI=1S/C27H17F3O2/c1-32-26(31)16-10-12-22-20-8-3-2-6-18(20)19-7-4-5-9-21(19)25-15-17(27(28,29)30)11-13-23(25)24(22)14-16/h2-15H,1H3/b19-18-,22-20-,24-23-,25-21-.
What are the key properties of methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate?
methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate has a molecular weight of 430.43 g/mol, XLogP of 7.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-(trifluoromethyl)tetraphenylene-2-carboxylate is sourced from PubChem (CID 162399378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).