methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate

C21H18Cl2N4O2 — CID 21441618

IUPACmethyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate
SMILESC=CC/C(=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1)C(=O)OC
InChIInChI=1S/C21H18Cl2N4O2/c1-3-6-18(21(28)29-2)26-27-19-12-24-20(14-7-4-5-8-16(14)23)15-11-13(22)9-10-17(15)25-19/h3-5,7-11H,1,6,12H2,2H3,(H,25,27)/b26-18+
InChIKeyCMMIFQYHHZIQKL-NLRVBDNBSA-N
MW429.31 g/mol
LogP4.57
Rot. Bonds5

About methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate

methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate (PubChem CID 21441618) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate
PubChem CID21441618
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Namemethyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate
SMILESC=CC/C(=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1)C(=O)OC
InChIInChI=1S/C21H18Cl2N4O2/c1-3-6-18(21(28)29-2)26-27-19-12-24-20(14-7-4-5-8-16(14)23)15-11-13(22)9-10-17(15)25-19/h3-5,7-11H,1,6,12H2,2H3,(H,25,27)/b26-18+
InChIKeyCMMIFQYHHZIQKL-NLRVBDNBSA-N
XLogP4.57
TPSA75.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate?
The IUPAC name of methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate (CID 21441618) is methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate.
What is the SMILES notation for methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate?
The canonical SMILES for methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate is C=CC/C(=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1)C(=O)OC.
What is the InChIKey of methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate?
The InChIKey is CMMIFQYHHZIQKL-NLRVBDNBSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-3-6-18(21(28)29-2)26-27-19-12-24-20(14-7-4-5-8-16(14)23)15-11-13(22)9-10-17(15)25-19/h3-5,7-11H,1,6,12H2,2H3,(H,25,27)/b26-18+.
What are the key properties of methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate?
methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate has a molecular weight of 429.31 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[7-chloro-5-(2-chlorophenyl)-3H-1,4-benzodiazepin-2-yl]hydrazinylidene]pent-4-enoate is sourced from PubChem (CID 21441618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).