ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide

C66H54N4O9+2 — CID 158420491

IUPACethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1.CCOC(=O)c1ccc(C2=[N+](C)c3ccccc3Oc3ccccc32)cc1.C[N+]1=C(c2ccc(C(=O)NO)cc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H20NO3.C22H17NO3.C21H16N2O3/c1-3-26-23(25)17-14-12-16(13-15-17)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24(22)2;1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21;1-23-17-7-3-5-9-19(17)26-18-8-4-2-6-16(18)20(23)14-10-12-15(13-11-14)21(24)22-25/h4-15H,3H2,1-2H3;3-14H,2H2,1H3;2-13H,1H3,(H-,22,24,25)/q+1;;/p+1
InChIKeySEAJFNZFYTURQO-UHFFFAOYSA-O
MW1047.18 g/mol
LogP13.64
Rot. Bonds8

About ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide

ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide (PubChem CID 158420491) has the molecular formula C66H54N4O9+2 and a molecular weight of 1047.18 g/mol. Its IUPAC name is ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide.

Molecular Properties

Compound Nameethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide
PubChem CID158420491
Molecular FormulaC66H54N4O9+2
Molecular Weight1047.18 g/mol
Exact Mass1046.39
IUPAC Nameethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide
SMILESCCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1.CCOC(=O)c1ccc(C2=[N+](C)c3ccccc3Oc3ccccc32)cc1.C[N+]1=C(c2ccc(C(=O)NO)cc2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C23H20NO3.C22H17NO3.C21H16N2O3/c1-3-26-23(25)17-14-12-16(13-15-17)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24(22)2;1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21;1-23-17-7-3-5-9-19(17)26-18-8-4-2-6-16(18)20(23)14-10-12-15(13-11-14)21(24)22-25/h4-15H,3H2,1-2H3;3-14H,2H2,1H3;2-13H,1H3,(H-,22,24,25)/q+1;;/p+1
InChIKeySEAJFNZFYTURQO-UHFFFAOYSA-O
XLogP13.64
TPSA148.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.18
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

N-hydroxy-4-pyrido[2,3-b][1,5]benzoxazepin-5-ylbenzamide
CID 25189456
N-hydroxy-4-[9-(trifluoromethyl)benzo[b][1,4]benzoxazepin-6-yl]benzamide
CID 25189800
ethyl 4-benzo[b][1,4]benzothiazepin-6-ylbenzoate
CID 58388790
carbon dioxide;ethyl 4-(11-cyclopropylbenzo[b][1,4]benzodiazepin-6-yl)benzoate;(4-ethylphenyl)boronic acid
CID 123649487
N-hydroxy-4-(5-oxo-6H-benzo[c][1,5]benzothiazocin-12-yl)benzamide
CID 143892288
5H-benzo[b][1,4]benzoxazepin-6-one;6-chloro-8-fluorobenzo[b][1,4]benzoxazepine;(4-ethoxycarbonylphenyl)boronic acid;ethyl 4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)benzoate;4-(8-fluorobenzo[b][1,4]benzoxazepin-6-yl)-N-hydroxybenzamide;1-fluoro-2-nitrobenzene;methane;methyl 2-(2-aminophenoxy)-5-fluorobenzoate;methyl 5-fluoro-2-hydroxybenzoate;methyl 5-fluoro-2-(2-nitrophenoxy)benzoate;phosphoryl trichloride
CID 161076701
ethyl 4-(2-phosphanylphenyl)benzoate
CID 22374006
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998
ethyl 2-(4-methoxycarbonylphenyl)benzoate
CID 170872162

Frequently Asked Questions

What is the IUPAC name of ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide?
The IUPAC name of ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide (CID 158420491) is ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide.
What is the SMILES notation for ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide?
The canonical SMILES for ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide is CCOC(=O)c1ccc(C2=Nc3ccccc3Oc3ccccc32)cc1.CCOC(=O)c1ccc(C2=[N+](C)c3ccccc3Oc3ccccc32)cc1.C[N+]1=C(c2ccc(C(=O)NO)cc2)c2ccccc2Oc2ccccc21.
What is the InChIKey of ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide?
The InChIKey is SEAJFNZFYTURQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20NO3.C22H17NO3.C21H16N2O3/c1-3-26-23(25)17-14-12-16(13-15-17)22-18-8-4-6-10-20(18)27-21-11-7-5-9-19(21)24(22)2;1-2-25-22(24)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)26-20-10-6-4-8-18(20)23-21;1-23-17-7-3-5-9-19(17)26-18-8-4-2-6-16(18)20(23)14-10-12-15(13-11-14)21(24)22-25/h4-15H,3H2,1-2H3;3-14H,2H2,1H3;2-13H,1H3,(H-,22,24,25)/q+1;;/p+1.
What are the key properties of ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide?
ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide has a molecular weight of 1047.18 g/mol, XLogP of 13.64, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-benzo[b][1,4]benzoxazepin-6-ylbenzoate;ethyl 4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzoate;N-hydroxy-4-(5-methylbenzo[b][1,4]benzoxazepin-5-ium-6-yl)benzamide is sourced from PubChem (CID 158420491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).