4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

C31H46N2O3 — CID 22033435

About 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol

4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (PubChem CID 22033435) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

Molecular Properties

• Compound Name: 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• PubChem CID: 22033435
• Molecular Formula: C31H46N2O3
• Molecular Weight: 494.72 g/mol
• Exact Mass: 494.35
• IUPAC Name: 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol
• SMILES: CCCCN1NC1CCCCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1
• InChI: InChI=1S/C31H46N2O3/c1-3-4-21-33-30(32-33)14-12-10-8-6-5-7-9-11-13-28-27-20-19-26(35)22-29(27)36-23-31(28,2)24-15-17-25(34)18-16-24/h15-20,22,28,30,32,34-35H,3-14,21,23H2,1-2H3
• InChIKey: NJRGWAOYAQGAAO-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 74.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.72
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The IUPAC name of 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol (CID 22033435) is 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol.

What is the SMILES notation for 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The canonical SMILES for 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is CCCCN1NC1CCCCCCCCCCC1c2ccc(O)cc2OCC1(C)c1ccc(O)cc1.

What is the InChIKey of 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

The InChIKey is NJRGWAOYAQGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-3-4-21-33-30(32-33)14-12-10-8-6-5-7-9-11-13-28-27-20-19-26(35)22-29(27)36-23-31(28,2)24-15-17-25(34)18-16-24/h15-20,22,28,30,32,34-35H,3-14,21,23H2,1-2H3.

What are the key properties of 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol?

4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol has a molecular weight of 494.72 g/mol, XLogP of 7.38, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(1-butyldiaziridin-3-yl)decyl]-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrochromen-7-ol is sourced from PubChem (CID 22033435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).