9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one

C23H18N2O6 — CID 1043736

IUPAC9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C23H18N2O6/c1-14(26)6-7-15-8-10-17(11-9-15)30-20-12-16(25(28)29)13-21-22(20)23(27)24-18-4-2-3-5-19(18)31-21/h2-5,8-13H,6-7H2,1H3,(H,24,27)
InChIKeyFXUBTHBFHGYNME-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.27
Rot. Bonds6

About 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one

9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one (PubChem CID 1043736) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one.

Molecular Properties

Compound Name9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one
PubChem CID1043736
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one
SMILESCC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1
InChIInChI=1S/C23H18N2O6/c1-14(26)6-7-15-8-10-17(11-9-15)30-20-12-16(25(28)29)13-21-22(20)23(27)24-18-4-2-3-5-19(18)31-21/h2-5,8-13H,6-7H2,1H3,(H,24,27)
InChIKeyFXUBTHBFHGYNME-UHFFFAOYSA-N
XLogP5.27
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-(4-chlorophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 1279368
7-(4-bromophenoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 1043672
7-(2-methoxyethoxy)-9-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 547795
9-(4-methylphenoxy)-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 11646227
2-(3-nitro-10H-phenoxazin-1-yl)acetic acid
CID 142417168
9-methyl-2-nitro-4-phenoxy-6H-benzo[b][1]benzoxepin-5-one
CID 148570434
9-[hydroxy(oxido)amino]-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 163537989
[7-(3-chlorophenoxy)-6-oxo-5H-benzo[b][1,4]benzoxazepin-9-yl]-dioxidoazanium
CID 163438081
[4-(3-oxobutyl)phenyl] 4-nitrobenzenesulfonate
CID 4849969
9-butylsulfanyl-7-nitro-5H-benzo[b][1,4]benzoxazepin-6-one
CID 5297527
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
(2E)-2-[(4-nitrophenyl)methylidene]-4H-1,4-benzoxazin-3-one
CID 10612862

Frequently Asked Questions

What is the IUPAC name of 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one?
The IUPAC name of 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one (CID 1043736) is 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one.
What is the SMILES notation for 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one?
The canonical SMILES for 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one is CC(=O)CCc1ccc(Oc2cc([N+](=O)[O-])cc3c2C(=O)Nc2ccccc2O3)cc1.
What is the InChIKey of 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one?
The InChIKey is FXUBTHBFHGYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-14(26)6-7-15-8-10-17(11-9-15)30-20-12-16(25(28)29)13-21-22(20)23(27)24-18-4-2-3-5-19(18)31-21/h2-5,8-13H,6-7H2,1H3,(H,24,27).
What are the key properties of 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one?
9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one has a molecular weight of 418.41 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitro-7-[4-(3-oxobutyl)phenoxy]-5H-benzo[b][1,4]benzoxazepin-6-one is sourced from PubChem (CID 1043736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).