ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate

C31H28F3NO2 — CID 164675117

IUPACethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2C2(C1)CC(C)(C)C(c1ccccc1)=N2
InChIInChI=1S/C31H28F3NO2/c1-4-37-28(36)24-18-30(19-29(2,3)27(35-30)21-13-9-6-10-14-21)25-16-15-22(31(32,33)34)17-23(25)26(24)20-11-7-5-8-12-20/h5-17H,4,18-19H2,1-3H3
InChIKeyWBIROEURYMGQJL-UHFFFAOYSA-N
MW503.56 g/mol
LogP7.59
Rot. Bonds4

About ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate

ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate (PubChem CID 164675117) has the molecular formula C31H28F3NO2 and a molecular weight of 503.56 g/mol. Its IUPAC name is ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate.

Molecular Properties

Compound Nameethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
PubChem CID164675117
Molecular FormulaC31H28F3NO2
Molecular Weight503.56 g/mol
Exact Mass503.21
IUPAC Nameethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2C2(C1)CC(C)(C)C(c1ccccc1)=N2
InChIInChI=1S/C31H28F3NO2/c1-4-37-28(36)24-18-30(19-29(2,3)27(35-30)21-13-9-6-10-14-21)25-16-15-22(31(32,33)34)17-23(25)26(24)20-11-7-5-8-12-20/h5-17H,4,18-19H2,1-3H3
InChIKeyWBIROEURYMGQJL-UHFFFAOYSA-N
XLogP7.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The IUPAC name of ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate (CID 164675117) is ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate.
What is the SMILES notation for ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The canonical SMILES for ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)c2cc(C(F)(F)F)ccc2C2(C1)CC(C)(C)C(c1ccccc1)=N2.
What is the InChIKey of ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
The InChIKey is WBIROEURYMGQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO2/c1-4-37-28(36)24-18-30(19-29(2,3)27(35-30)21-13-9-6-10-14-21)25-16-15-22(31(32,33)34)17-23(25)26(24)20-11-7-5-8-12-20/h5-17H,4,18-19H2,1-3H3.
What are the key properties of ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate?
ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4',4'-dimethyl-1,5'-diphenyl-7-(trifluoromethyl)spiro[3H-naphthalene-4,2'-3H-pyrrole]-2-carboxylate is sourced from PubChem (CID 164675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).