N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide

C28H31F3N2O8 — CID 72541085

About N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide

N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide (PubChem CID 72541085) has the molecular formula C28H31F3N2O8 and a molecular weight of 580.56 g/mol. Its IUPAC name is N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide
• PubChem CID: 72541085
• Molecular Formula: C28H31F3N2O8
• Molecular Weight: 580.56 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide
• SMILES: COCC1(COC)CC(=CC(=O)Nc2ccc3c(c2)N(CCO)C(=O)C(CCO)O3)c2ccc(C(F)(F)F)cc2O1
• InChI: InChI=1S/C28H31F3N2O8/c1-38-15-27(16-39-2)14-17(20-5-3-18(28(29,30)31)12-24(20)41-27)11-25(36)32-19-4-6-22-21(13-19)33(8-10-35)26(37)23(40-22)7-9-34/h3-6,11-13,23,34-35H,7-10,14-16H2,1-2H3,(H,32,36)
• InChIKey: HGNDIQMUHRMYMB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.56
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide?

The IUPAC name of N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide (CID 72541085) is N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide.

What is the SMILES notation for N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide?

The canonical SMILES for N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide is COCC1(COC)CC(=CC(=O)Nc2ccc3c(c2)N(CCO)C(=O)C(CCO)O3)c2ccc(C(F)(F)F)cc2O1.

What is the InChIKey of N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide?

The InChIKey is HGNDIQMUHRMYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O8/c1-38-15-27(16-39-2)14-17(20-5-3-18(28(29,30)31)12-24(20)41-27)11-25(36)32-19-4-6-22-21(13-19)33(8-10-35)26(37)23(40-22)7-9-34/h3-6,11-13,23,34-35H,7-10,14-16H2,1-2H3,(H,32,36).

What are the key properties of N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide?

N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide has a molecular weight of 580.56 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-bis(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-[2,2-bis(methoxymethyl)-7-(trifluoromethyl)-3H-chromen-4-ylidene]acetamide is sourced from PubChem (CID 72541085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).