(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate

C31H26N2O7 — CID 15445129

About (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate

(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate (PubChem CID 15445129) has the molecular formula C31H26N2O7 and a molecular weight of 538.56 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate.

Molecular Properties

• Compound Name: (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
• PubChem CID: 15445129
• Molecular Formula: C31H26N2O7
• Molecular Weight: 538.56 g/mol
• Exact Mass: 538.17
• IUPAC Name: (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate
• SMILES: Cc1cc(=O)oc2cc(OC(=O)CCN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)ccc12
• InChI: InChI=1S/C31H26N2O7/c1-19-16-29(35)39-27-18-22(9-10-23(19)27)38-28(34)13-15-32-25-7-5-4-6-24(25)30(2,3)31(32)14-12-20-17-21(33(36)37)8-11-26(20)40-31/h4-12,14,16-18H,13,15H2,1-3H3
• InChIKey: URRALPSAZUTZAE-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 112.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The IUPAC name of (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate (CID 15445129) is (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate.

What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The canonical SMILES for (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate is Cc1cc(=O)oc2cc(OC(=O)CCN3c4ccccc4C(C)(C)C34C=Cc3cc([N+](=O)[O-])ccc3O4)ccc12.

What is the InChIKey of (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

The InChIKey is URRALPSAZUTZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O7/c1-19-16-29(35)39-27-18-22(9-10-23(19)27)38-28(34)13-15-32-25-7-5-4-6-24(25)30(2,3)31(32)14-12-20-17-21(33(36)37)8-11-26(20)40-31/h4-12,14,16-18H,13,15H2,1-3H3.

What are the key properties of (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate?

(4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate has a molecular weight of 538.56 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methyl-2-oxochromen-7-yl) 3-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)propanoate is sourced from PubChem (CID 15445129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).