3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

C23H19Cl2N3O4 — CID 21497007

IUPAC3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCOc1ccc(Cl)cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H19Cl2N3O4/c24-16-5-8-18(9-6-16)31-12-11-22(29)26-27-23(30)28-14-15-3-1-2-4-20(15)32-21-10-7-17(25)13-19(21)28/h1-10,13H,11-12,14H2,(H,26,29)(H,27,30)
InChIKeyRRJKAENMAJRYSU-UHFFFAOYSA-N
MW472.33 g/mol
LogP5.32
Rot. Bonds4

About 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (PubChem CID 21497007) has the molecular formula C23H19Cl2N3O4 and a molecular weight of 472.33 g/mol. Its IUPAC name is 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
PubChem CID21497007
Molecular FormulaC23H19Cl2N3O4
Molecular Weight472.33 g/mol
Exact Mass471.08
IUPAC Name3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide
SMILESO=C(CCOc1ccc(Cl)cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21
InChIInChI=1S/C23H19Cl2N3O4/c24-16-5-8-18(9-6-16)31-12-11-22(29)26-27-23(30)28-14-15-3-1-2-4-20(15)32-21-10-7-17(25)13-19(21)28/h1-10,13H,11-12,14H2,(H,26,29)(H,27,30)
InChIKeyRRJKAENMAJRYSU-UHFFFAOYSA-N
XLogP5.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.33
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The IUPAC name of 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CID 21497007) is 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide.
What is the SMILES notation for 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The canonical SMILES for 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is O=C(CCOc1ccc(Cl)cc1)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
The InChIKey is RRJKAENMAJRYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O4/c24-16-5-8-18(9-6-16)31-12-11-22(29)26-27-23(30)28-14-15-3-1-2-4-20(15)32-21-10-7-17(25)13-19(21)28/h1-10,13H,11-12,14H2,(H,26,29)(H,27,30).
What are the key properties of 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide?
3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide has a molecular weight of 472.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[3-(4-chlorophenoxy)propanoyl]-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide is sourced from PubChem (CID 21497007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).