dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C25H22F3NO6 — CID 46835071

IUPACdimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22F3NO6/c1-32-22(30)20-18-12-13-24(35-18,21(20)23(31)33-2)19(29-16-6-4-3-5-7-16)14-15-8-10-17(11-9-15)34-25(26,27)28/h3-13,18-19,29H,14H2,1-2H3
InChIKeyMWKMJCNZRGNNGN-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.96
Rot. Bonds8

About dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835071) has the molecular formula C25H22F3NO6 and a molecular weight of 489.45 g/mol. Its IUPAC name is dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835071
Molecular FormulaC25H22F3NO6
Molecular Weight489.45 g/mol
Exact Mass489.14
IUPAC Namedimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22F3NO6/c1-32-22(30)20-18-12-13-24(35-18,21(20)23(31)33-2)19(29-16-6-4-3-5-7-16)14-15-8-10-17(11-9-15)34-25(26,27)28/h3-13,18-19,29H,14H2,1-2H3
InChIKeyMWKMJCNZRGNNGN-UHFFFAOYSA-N
XLogP3.96
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835071) is dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(OC(F)(F)F)cc3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is MWKMJCNZRGNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3NO6/c1-32-22(30)20-18-12-13-24(35-18,21(20)23(31)33-2)19(29-16-6-4-3-5-7-16)14-15-8-10-17(11-9-15)34-25(26,27)28/h3-13,18-19,29H,14H2,1-2H3.
What are the key properties of dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-anilino-2-[4-(trifluoromethoxy)phenyl]ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).