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

C25H22N2O5 — CID 153400317

IUPACdimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(C#N)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22N2O5/c1-30-23(28)21-19-12-13-25(32-19,22(21)24(29)31-2)20(27-18-6-4-3-5-7-18)14-16-8-10-17(15-26)11-9-16/h3-13,19-20,27H,14H2,1-2H3
InChIKeyRWCOEWONBYQBGA-UHFFFAOYSA-N
MW430.46 g/mol
LogP2.93
Rot. Bonds7

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

dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 153400317) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID153400317
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC Namedimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(C#N)cc3)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C25H22N2O5/c1-30-23(28)21-19-12-13-25(32-19,22(21)24(29)31-2)20(27-18-6-4-3-5-7-18)14-16-8-10-17(15-26)11-9-16/h3-13,19-20,27H,14H2,1-2H3
InChIKeyRWCOEWONBYQBGA-UHFFFAOYSA-N
XLogP2.93
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400364
dimethyl 1-[1-(2-fluoroanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 146331272
methyl 1-(1-anilino-2-phenylethyl)-3-[[4-[(dimethylamino)methyl]phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331213
3-methoxycarbonyl-4-[1-(3-phenoxyanilino)-2-phenylethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylic acid
CID 146331212
methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331043
methyl 3-carbamoyl-1-(1-phenoxy-2-phenylethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331268
(2S)-2-anilino-3-(4-cyanophenyl)propanoic acid
CID 164898714
[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157177
[4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157223
2-(4-cyanophenyl)-N-phenylacetamide
CID 12672919
ethyl 1-[1-(2,4-difluoroanilino)-2-phenylethyl]-3-[2-(dimethylamino)ethylcarbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331295
4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]benzonitrile
CID 133328023

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 153400317) is dimethyl 1-[1-anilino-2-(4-cyanophenyl)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-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(C#N)cc3)Nc3ccccc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is RWCOEWONBYQBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-23(28)21-19-12-13-25(32-19,22(21)24(29)31-2)20(27-18-6-4-3-5-7-18)14-16-8-10-17(15-26)11-9-16/h3-13,19-20,27H,14H2,1-2H3.
What are the key properties of dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 430.46 g/mol, XLogP of 2.93, 7 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-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 153400317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).