dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C24H22FNO5 — CID 146331272

IUPACdimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3)Nc3ccccc3F)C=CC1O2
InChIInChI=1S/C24H22FNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(14-15-8-4-3-5-9-15)26-17-11-7-6-10-16(17)25/h3-13,18-19,26H,14H2,1-2H3
InChIKeyWEABPLICMDFHHU-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.20
Rot. Bonds7

About dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 146331272) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID146331272
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Namedimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3)Nc3ccccc3F)C=CC1O2
InChIInChI=1S/C24H22FNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(14-15-8-4-3-5-9-15)26-17-11-7-6-10-16(17)25/h3-13,18-19,26H,14H2,1-2H3
InChIKeyWEABPLICMDFHHU-UHFFFAOYSA-N
XLogP3.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 146331272) is dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3)Nc3ccccc3F)C=CC1O2.
What is the InChIKey of dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is WEABPLICMDFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(14-15-8-4-3-5-9-15)26-17-11-7-6-10-16(17)25/h3-13,18-19,26H,14H2,1-2H3.
What are the key properties of dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 146331272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).