2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid

C20H17N3O11 — CID 4303254

About 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid

2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid (PubChem CID 4303254) has the molecular formula C20H17N3O11 and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid
• PubChem CID: 4303254
• Molecular Formula: C20H17N3O11
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.09
• IUPAC Name: 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid
• SMILES: COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c3)C2=O)o1
• InChI: InChI=1S/C20H17N3O11/c1-31-15-7-10(6-13(23(29)30)17(15)33-9-16(24)25)5-12-18(26)22(20(28)21-12)8-11-3-4-14(34-11)19(27)32-2/h3-7H,8-9H2,1-2H3,(H,21,28)(H,24,25)
• InChIKey: WJCKCCOYCBSHFH-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 187.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid?

The IUPAC name of 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid (CID 4303254) is 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid.

What is the SMILES notation for 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid?

The canonical SMILES for 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid is COC(=O)c1ccc(CN2C(=O)NC(=Cc3cc(OC)c(OCC(=O)O)c([N+](=O)[O-])c3)C2=O)o1.

What is the InChIKey of 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid?

The InChIKey is WJCKCCOYCBSHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O11/c1-31-15-7-10(6-13(23(29)30)17(15)33-9-16(24)25)5-12-18(26)22(20(28)21-12)8-11-3-4-14(34-11)19(27)32-2/h3-7H,8-9H2,1-2H3,(H,21,28)(H,24,25).

What are the key properties of 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid?

2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid has a molecular weight of 475.37 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-nitrophenoxy]acetic acid is sourced from PubChem (CID 4303254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).