dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate

C24H25NO4 — CID 5358733

IUPACdimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate
SMILESCOC(=O)C1=C/CCCN(C(c2ccccc2)c2ccccc2)/C=C\1C(=O)OC
InChIInChI=1S/C24H25NO4/c1-28-23(26)20-15-9-10-16-25(17-21(20)24(27)29-2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-15,17,22H,9-10,16H2,1-2H3/b20-15+,21-17+
InChIKeyIXVWXGIZKSLUDS-UKSONLHTSA-N
MW391.47 g/mol
LogP4.03
Rot. Bonds5

About dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate

dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate (PubChem CID 5358733) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate.

Molecular Properties

Compound Namedimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate
PubChem CID5358733
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Namedimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate
SMILESCOC(=O)C1=C/CCCN(C(c2ccccc2)c2ccccc2)/C=C\1C(=O)OC
InChIInChI=1S/C24H25NO4/c1-28-23(26)20-15-9-10-16-25(17-21(20)24(27)29-2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-15,17,22H,9-10,16H2,1-2H3/b20-15+,21-17+
InChIKeyIXVWXGIZKSLUDS-UKSONLHTSA-N
XLogP4.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The IUPAC name of dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate (CID 5358733) is dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate.
What is the SMILES notation for dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The canonical SMILES for dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate is COC(=O)C1=C/CCCN(C(c2ccccc2)c2ccccc2)/C=C\1C(=O)OC.
What is the InChIKey of dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
The InChIKey is IXVWXGIZKSLUDS-UKSONLHTSA-N. The full InChI is InChI=1S/C24H25NO4/c1-28-23(26)20-15-9-10-16-25(17-21(20)24(27)29-2)22(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-15,17,22H,9-10,16H2,1-2H3/b20-15+,21-17+.
What are the key properties of dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate?
dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate has a molecular weight of 391.47 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (5E,7E)-1-benzhydryl-3,4-dihydro-2H-azocine-6,7-dicarboxylate is sourced from PubChem (CID 5358733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).