methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C26H20F6O2 — CID 53473645

IUPACmethyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1-c1ccc(C(F)(F)F)cc1)CCCC2
InChIInChI=1S/C26H20F6O2/c1-34-24(33)22-14-21(15-6-10-17(11-7-15)25(27,28)29)19-4-2-3-5-20(19)23(22)16-8-12-18(13-9-16)26(30,31)32/h6-14H,2-5H2,1H3
InChIKeyYBGKAFZPUVFNGX-UHFFFAOYSA-N
MW478.43 g/mol
LogP7.72
Rot. Bonds3

About methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 53473645) has the molecular formula C26H20F6O2 and a molecular weight of 478.43 g/mol. Its IUPAC name is methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID53473645
Molecular FormulaC26H20F6O2
Molecular Weight478.43 g/mol
Exact Mass478.14
IUPAC Namemethyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1-c1ccc(C(F)(F)F)cc1)CCCC2
InChIInChI=1S/C26H20F6O2/c1-34-24(33)22-14-21(15-6-10-17(11-7-15)25(27,28)29)19-4-2-3-5-20(19)23(22)16-8-12-18(13-9-16)26(30,31)32/h6-14H,2-5H2,1H3
InChIKeyYBGKAFZPUVFNGX-UHFFFAOYSA-N
XLogP7.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.43
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Bms453
CID 9875424
Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
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
Naphthalenecarboxylic acid, methyl ester
CID 120056
Naphthalene-1,4,5,8-tetracarboxylic acid tetramethyl ester
CID 520552
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186

Frequently Asked Questions

What is the IUPAC name of methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 53473645) is methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)c2c(c1-c1ccc(C(F)(F)F)cc1)CCCC2.
What is the InChIKey of methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is YBGKAFZPUVFNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6O2/c1-34-24(33)22-14-21(15-6-10-17(11-7-15)25(27,28)29)19-4-2-3-5-20(19)23(22)16-8-12-18(13-9-16)26(30,31)32/h6-14H,2-5H2,1H3.
What are the key properties of methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 478.43 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,4-bis[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 53473645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).