6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide

C24H21ClN2O5 — CID 26259289

IUPAC6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide
SMILESO=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C24H21ClN2O5/c25-19-13-17(14-21-23(19)31-12-6-11-30-21)24(29)27-26-22(28)15-32-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2,(H,26,28)(H,27,29)
InChIKeyBALIIFWMSULLFM-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.01
Rot. Bonds5

About 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide

6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide (PubChem CID 26259289) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide.

Molecular Properties

Compound Name6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide
PubChem CID26259289
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide
SMILESO=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C24H21ClN2O5/c25-19-13-17(14-21-23(19)31-12-6-11-30-21)24(29)27-26-22(28)15-32-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2,(H,26,28)(H,27,29)
InChIKeyBALIIFWMSULLFM-UHFFFAOYSA-N
XLogP4.01
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N'-[2-(2-ethylphenoxy)acetyl]-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 55363178
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-(2-phenylphenoxy)acetamide
CID 24655170
1-N',4-N'-bis[2-(2-phenylphenoxy)acetyl]benzene-1,4-dicarbohydrazide
CID 3554709
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
4-bromo-3,5-dimethoxy-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 27568544
7-chloro-N'-[2-(4-fluorophenoxy)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 9428453
(2R)-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carbonyl)amino]-3-phenylpropanoic acid
CID 167956913
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 9048898
N'-[2-(2-benzylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carbohydrazide
CID 25470974
5-chloro-N-(2-phenylpyrimidin-5-yl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 134009427
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
N'-acetyl-2-(2-phenylphenoxy)acetohydrazide
CID 922584

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide?
The IUPAC name of 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide (CID 26259289) is 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide.
What is the SMILES notation for 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide?
The canonical SMILES for 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide is O=C(COc1ccccc1-c1ccccc1)NNC(=O)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide?
The InChIKey is BALIIFWMSULLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c25-19-13-17(14-21-23(19)31-12-6-11-30-21)24(29)27-26-22(28)15-32-20-10-5-4-9-18(20)16-7-2-1-3-8-16/h1-5,7-10,13-14H,6,11-12,15H2,(H,26,28)(H,27,29).
What are the key properties of 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide?
6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide has a molecular weight of 452.89 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N'-[2-(2-phenylphenoxy)acetyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carbohydrazide is sourced from PubChem (CID 26259289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).