dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate

C20H20ClNO5 — CID 46835090

IUPACdimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@@H](Nc1ccc(Cl)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H20ClNO5/c1-4-5-15(22-13-8-6-12(21)7-9-13)20-11-10-14(27-20)16(18(23)25-2)17(20)19(24)26-3/h4,6-11,14-15,22H,1,5H2,2-3H3/t14?,15-,20?/m1/s1
InChIKeyMJJYTUOZCILTMV-RDYUPDBUSA-N
MW389.84 g/mol
LogP3.05
Rot. Bonds7

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

dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 46835090) has the molecular formula C20H20ClNO5 and a molecular weight of 389.84 g/mol. Its IUPAC name is dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID46835090
Molecular FormulaC20H20ClNO5
Molecular Weight389.84 g/mol
Exact Mass389.10
IUPAC Namedimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESC=CC[C@@H](Nc1ccc(Cl)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C20H20ClNO5/c1-4-5-15(22-13-8-6-12(21)7-9-13)20-11-10-14(27-20)16(18(23)25-2)17(20)19(24)26-3/h4,6-11,14-15,22H,1,5H2,2-3H3/t14?,15-,20?/m1/s1
InChIKeyMJJYTUOZCILTMV-RDYUPDBUSA-N
XLogP3.05
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 53.05
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-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 46835090) is dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is C=CC[C@@H](Nc1ccc(Cl)cc1)C12C=CC(O1)C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is MJJYTUOZCILTMV-RDYUPDBUSA-N. The full InChI is InChI=1S/C20H20ClNO5/c1-4-5-15(22-13-8-6-12(21)7-9-13)20-11-10-14(27-20)16(18(23)25-2)17(20)19(24)26-3/h4,6-11,14-15,22H,1,5H2,2-3H3/t14?,15-,20?/m1/s1.
What are the key properties of dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 389.84 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(1R)-1-(4-chloroanilino)but-3-enyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 46835090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).