[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate

C31H35NO5 — CID 139881949

About [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate (PubChem CID 139881949) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
• PubChem CID: 139881949
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
• SMILES: CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(N(C)C(=O)Cc3ccccc3)cc1)O2
• InChI: InChI=1S/C31H35NO5/c1-20-21(2)30-27(22(3)29(20)36-23(4)33)16-17-31(5,37-30)19-35-26-14-12-25(13-15-26)32(6)28(34)18-24-10-8-7-9-11-24/h7-15H,16-19H2,1-6H3
• InChIKey: NZGGNAYHIPVJCK-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate?

The IUPAC name of [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate (CID 139881949) is [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate.

What is the SMILES notation for [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate?

The canonical SMILES for [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(COc1ccc(N(C)C(=O)Cc3ccccc3)cc1)O2.

What is the InChIKey of [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate?

The InChIKey is NZGGNAYHIPVJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO5/c1-20-21(2)30-27(22(3)29(20)36-23(4)33)16-17-31(5,37-30)19-35-26-14-12-25(13-15-26)32(6)28(34)18-24-10-8-7-9-11-24/h7-15H,16-19H2,1-6H3.

What are the key properties of [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate?

[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 501.62 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 139881949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).