diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

C19H23F3O5 — CID 102097123

IUPACdiethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc(OC)cc2C(CC(F)(F)F)C1
InChIInChI=1S/C19H23F3O5/c1-4-26-16(23)18(17(24)27-5-2)9-12-6-7-14(25-3)8-15(12)13(10-18)11-19(20,21)22/h6-8,13H,4-5,9-11H2,1-3H3
InChIKeyLXYZSYPWXYGKPC-UHFFFAOYSA-N
MW388.38 g/mol
LogP3.79
Rot. Bonds6

About diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate

diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (PubChem CID 102097123) has the molecular formula C19H23F3O5 and a molecular weight of 388.38 g/mol. Its IUPAC name is diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
PubChem CID102097123
Molecular FormulaC19H23F3O5
Molecular Weight388.38 g/mol
Exact Mass388.15
IUPAC Namediethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)Cc2ccc(OC)cc2C(CC(F)(F)F)C1
InChIInChI=1S/C19H23F3O5/c1-4-26-16(23)18(17(24)27-5-2)9-12-6-7-14(25-3)8-15(12)13(10-18)11-19(20,21)22/h6-8,13H,4-5,9-11H2,1-3H3
InChIKeyLXYZSYPWXYGKPC-UHFFFAOYSA-N
XLogP3.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dipropan-2-yl 6-methoxy-4-[(4-methylphenyl)sulfonylmethyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 15423562
ethyl (2R)-2-amino-5-methoxy-1,3-dihydroindene-2-carboxylate
CID 45112147
5-methoxy-3-(2,2,2-trifluoroethyl)-2,3-dihydro-1-benzofuran
CID 134850979
trans-(1S,2S)-2-(2-bromo-5-methoxyphenyl)-1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 124562456
ethyl 2-acetyl-5-cyclopenta-2,4-dien-1-yl-1,3-dihydroindene-2-carboxylate
CID 12060096
diethyl 4-[(4-phenoxyphenyl)carbamoyl]-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate
CID 175969652
diethyl 6-(4-methoxyphenyl)-5-oxo-1,3,3a,4-tetrahydropentalene-2,2-dicarboxylate
CID 100937130
diethyl 5-cyano-6-(4-methoxyphenyl)-1,3-dihydroindene-2,2-dicarboxylate
CID 177487752
2,2,2-trifluoro-N-[(6-methoxy-2,3-dihydro-1H-inden-1-yl)methyl]acetamide
CID 11076588
ethyl 2,2-difluoro-2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)acetate
CID 142856006
diethyl 3,5-dihydro-1H-cyclopropa[f]indene-4,4-dicarboxylate
CID 15641549
triethyl 1,3-dihydroindene-2,2,5-tricarboxylate
CID 10359519

Frequently Asked Questions

What is the IUPAC name of diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate (CID 102097123) is diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)Cc2ccc(OC)cc2C(CC(F)(F)F)C1.
What is the InChIKey of diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
The InChIKey is LXYZSYPWXYGKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O5/c1-4-26-16(23)18(17(24)27-5-2)9-12-6-7-14(25-3)8-15(12)13(10-18)11-19(20,21)22/h6-8,13H,4-5,9-11H2,1-3H3.
What are the key properties of diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate?
diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate has a molecular weight of 388.38 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-methoxy-4-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-naphthalene-2,2-dicarboxylate is sourced from PubChem (CID 102097123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).