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

C24H22ClNO5 — CID 153400364

IUPACdimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3Cl)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H22ClNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(26-16-9-4-3-5-10-16)14-15-8-6-7-11-17(15)25/h3-13,18-19,26H,14H2,1-2H3
InChIKeyDLHVAVOICJNPIN-UHFFFAOYSA-N
MW439.90 g/mol
LogP3.71
Rot. Bonds7

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

dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (PubChem CID 153400364) has the molecular formula C24H22ClNO5 and a molecular weight of 439.90 g/mol. Its IUPAC name is dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
PubChem CID153400364
Molecular FormulaC24H22ClNO5
Molecular Weight439.90 g/mol
Exact Mass439.12
IUPAC Namedimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3Cl)Nc3ccccc3)C=CC1O2
InChIInChI=1S/C24H22ClNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(26-16-9-4-3-5-10-16)14-15-8-6-7-11-17(15)25/h3-13,18-19,26H,14H2,1-2H3
InChIKeyDLHVAVOICJNPIN-UHFFFAOYSA-N
XLogP3.71
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 53.71
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-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate (CID 153400364) is dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccccc3Cl)Nc3ccccc3)C=CC1O2.
What is the InChIKey of dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
The InChIKey is DLHVAVOICJNPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO5/c1-29-22(27)20-18-12-13-24(31-18,21(20)23(28)30-2)19(26-16-9-4-3-5-10-16)14-15-8-6-7-11-17(15)25/h3-13,18-19,26H,14H2,1-2H3.
What are the key properties of dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate?
dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate has a molecular weight of 439.90 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate is sourced from PubChem (CID 153400364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).