(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid

C18H14Cl2N4O2 — CID 21431402

IUPAC(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid
SMILESO=C(O)/C(CCl)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C18H14Cl2N4O2/c19-9-15(18(25)26)23-24-16-10-21-17(11-4-2-1-3-5-11)13-8-12(20)6-7-14(13)22-16/h1-8H,9-10H2,(H,22,24)(H,25,26)/b23-15-
InChIKeyDFNCCVHFFGMIPO-HAHDFKILSA-N
MW389.24 g/mol
LogP3.49
Rot. Bonds4

About (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid

(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid (PubChem CID 21431402) has the molecular formula C18H14Cl2N4O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid
PubChem CID21431402
Molecular FormulaC18H14Cl2N4O2
Molecular Weight389.24 g/mol
Exact Mass388.05
IUPAC Name(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid
SMILESO=C(O)/C(CCl)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1
InChIInChI=1S/C18H14Cl2N4O2/c19-9-15(18(25)26)23-24-16-10-21-17(11-4-2-1-3-5-11)13-8-12(20)6-7-14(13)22-16/h1-8H,9-10H2,(H,22,24)(H,25,26)/b23-15-
InChIKeyDFNCCVHFFGMIPO-HAHDFKILSA-N
XLogP3.49
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid?
The IUPAC name of (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid (CID 21431402) is (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid.
What is the SMILES notation for (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid?
The canonical SMILES for (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid is O=C(O)/C(CCl)=N\NC1=Nc2ccc(Cl)cc2C(c2ccccc2)=NC1.
What is the InChIKey of (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid?
The InChIKey is DFNCCVHFFGMIPO-HAHDFKILSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2/c19-9-15(18(25)26)23-24-16-10-21-17(11-4-2-1-3-5-11)13-8-12(20)6-7-14(13)22-16/h1-8H,9-10H2,(H,22,24)(H,25,26)/b23-15-.
What are the key properties of (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid?
(2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid has a molecular weight of 389.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-chloro-2-[(7-chloro-5-phenyl-3H-1,4-benzodiazepin-2-yl)hydrazinylidene]propanoic acid is sourced from PubChem (CID 21431402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).