4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

C34H41N3O14 — CID 163062688

About 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid

4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (PubChem CID 163062688) has the molecular formula C34H41N3O14 and a molecular weight of 715.71 g/mol. Its IUPAC name is 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
• PubChem CID: 163062688
• Molecular Formula: C34H41N3O14
• Molecular Weight: 715.71 g/mol
• Exact Mass: 715.26
• IUPAC Name: 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid
• SMILES: CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OCN/C(N)=N/C)C(O)C(O)C3O)c2O)c1
• InChI: InChI=1S/C34H41N3O14/c1-4-17-6-5-7-18(12-17)10-11-47-30-25(38)20(14-23(46-3)27(30)40)32(45)48-15-24-26(39)28(41)29(42)33(51-24)50-21-9-8-19(31(43)44)13-22(21)49-16-37-34(35)36-2/h5-9,12-14,24,26,28-29,33,38-42H,4,10-11,15-16H2,1-3H3,(H,43,44)(H3,35,36,37)
• InChIKey: HTPXNBPNCBBGCU-UHFFFAOYSA-N
• XLogP: 0.90
• TPSA: 261.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.71
LogP ≤ 5	0.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The IUPAC name of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid (CID 163062688) is 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid.

What is the SMILES notation for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The canonical SMILES for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is CCc1cccc(CCOc2c(O)c(OC)cc(C(=O)OCC3OC(Oc4ccc(C(=O)O)cc4OCN/C(N)=N/C)C(O)C(O)C3O)c2O)c1.

What is the InChIKey of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

The InChIKey is HTPXNBPNCBBGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O14/c1-4-17-6-5-7-18(12-17)10-11-47-30-25(38)20(14-23(46-3)27(30)40)32(45)48-15-24-26(39)28(41)29(42)33(51-24)50-21-9-8-19(31(43)44)13-22(21)49-16-37-34(35)36-2/h5-9,12-14,24,26,28-29,33,38-42H,4,10-11,15-16H2,1-3H3,(H,43,44)(H3,35,36,37).

What are the key properties of 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid?

4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid has a molecular weight of 715.71 g/mol, XLogP of 0.90, 15 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[3-[2-(3-ethylphenyl)ethoxy]-2,4-dihydroxy-5-methoxybenzoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[(N'-methylcarbamimidoyl)amino]methoxy]benzoic acid is sourced from PubChem (CID 163062688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).