4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine

C21H15NO5 — CID 1269751

IUPAC4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine
SMILESCOc1ccccc1Oc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C21H15NO5/c1-25-18-8-4-5-9-19(18)27-21-13-15(22(23)24)12-20-16(21)11-10-14-6-2-3-7-17(14)26-20/h2-13H,1H3
InChIKeyBZZGYKGZYNGCFQ-UHFFFAOYSA-N
MW361.35 g/mol
LogP5.67
Rot. Bonds4

About 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine

4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine (PubChem CID 1269751) has the molecular formula C21H15NO5 and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine.

Molecular Properties

Compound Name4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine
PubChem CID1269751
Molecular FormulaC21H15NO5
Molecular Weight361.35 g/mol
Exact Mass361.10
IUPAC Name4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine
SMILESCOc1ccccc1Oc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2
InChIInChI=1S/C21H15NO5/c1-25-18-8-4-5-9-19(18)27-21-13-15(22(23)24)12-20-16(21)11-10-14-6-2-3-7-17(14)26-20/h2-13H,1H3
InChIKeyBZZGYKGZYNGCFQ-UHFFFAOYSA-N
XLogP5.67
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine?
The IUPAC name of 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine (CID 1269751) is 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine.
What is the SMILES notation for 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine?
The canonical SMILES for 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine is COc1ccccc1Oc1cc([N+](=O)[O-])cc2c1C=Cc1ccccc1O2.
What is the InChIKey of 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine?
The InChIKey is BZZGYKGZYNGCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO5/c1-25-18-8-4-5-9-19(18)27-21-13-15(22(23)24)12-20-16(21)11-10-14-6-2-3-7-17(14)26-20/h2-13H,1H3.
What are the key properties of 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine?
4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine has a molecular weight of 361.35 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenoxy)-2-nitrobenzo[b][1]benzoxepine is sourced from PubChem (CID 1269751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).