3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]

C34H23NO5 — CID 19084502

About 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]

3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene] (PubChem CID 19084502) has the molecular formula C34H23NO5 and a molecular weight of 525.56 g/mol. Its IUPAC name is 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene].

Molecular Properties

• Compound Name: 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]
• PubChem CID: 19084502
• Molecular Formula: C34H23NO5
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.16
• IUPAC Name: 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]
• SMILES: COc1ccc(C2=C(c3ccccc3)Oc3ccccc3C23C=Cc2c(ccc4cc([N+](=O)[O-])ccc24)O3)cc1
• InChI: InChI=1S/C34H23NO5/c1-38-26-15-11-22(12-16-26)32-33(23-7-3-2-4-8-23)39-31-10-6-5-9-29(31)34(32)20-19-28-27-17-14-25(35(36)37)21-24(27)13-18-30(28)40-34/h2-21H,1H3
• InChIKey: OEQPSYGFJBWJKP-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 70.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]?

The IUPAC name of 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene] (CID 19084502) is 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene].

What is the SMILES notation for 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]?

The canonical SMILES for 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene] is COc1ccc(C2=C(c3ccccc3)Oc3ccccc3C23C=Cc2c(ccc4cc([N+](=O)[O-])ccc24)O3)cc1.

What is the InChIKey of 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]?

The InChIKey is OEQPSYGFJBWJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23NO5/c1-38-26-15-11-22(12-16-26)32-33(23-7-3-2-4-8-23)39-31-10-6-5-9-29(31)34(32)20-19-28-27-17-14-25(35(36)37)21-24(27)13-18-30(28)40-34/h2-21H,1H3.

What are the key properties of 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene]?

3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene] has a molecular weight of 525.56 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-(4-methoxyphenyl)-8-nitro-2'-phenylspiro[benzo[f]chromene-3,4'-chromene] is sourced from PubChem (CID 19084502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).