dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C25H25NO6 — CID 46835099

IUPACdimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2([C@@H](Cc3ccccc3)Nc3ccc(OC)cc3)C=CC1O2
InChIInChI=1S/C25H25NO6/c1-29-18-11-9-17(10-12-18)26-20(15-16-7-5-4-6-8-16)25-14-13-19(32-25)21(23(27)30-2)22(25)24(28)31-3/h4-14,19-20,26H,15H2,1-3H3/t19?,20-,25?/m1/s1
InChIKeySVPGVWGNFDUIQX-ABGUIGEDSA-N
MW435.48 g/mol
LogP3.07
Rot. Bonds8

About dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835099) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835099
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Namedimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2([C@@H](Cc3ccccc3)Nc3ccc(OC)cc3)C=CC1O2
InChIInChI=1S/C25H25NO6/c1-29-18-11-9-17(10-12-18)26-20(15-16-7-5-4-6-8-16)25-14-13-19(32-25)21(23(27)30-2)22(25)24(28)31-3/h4-14,19-20,26H,15H2,1-3H3/t19?,20-,25?/m1/s1
InChIKeySVPGVWGNFDUIQX-ABGUIGEDSA-N
XLogP3.07
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835099) is dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2([C@@H](Cc3ccccc3)Nc3ccc(OC)cc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is SVPGVWGNFDUIQX-ABGUIGEDSA-N. The full InChI is InChI=1S/C25H25NO6/c1-29-18-11-9-17(10-12-18)26-20(15-16-7-5-4-6-8-16)25-14-13-19(32-25)21(23(27)30-2)22(25)24(28)31-3/h4-14,19-20,26H,15H2,1-3H3/t19?,20-,25?/m1/s1.
What are the key properties of dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 435.48 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1R)-1-(4-methoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).