3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid

C27H35NO9 — CID 175920159

About 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid

3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid (PubChem CID 175920159) has the molecular formula C27H35NO9 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
• PubChem CID: 175920159
• Molecular Formula: C27H35NO9
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.23
• IUPAC Name: 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
• SMILES: COc1ccc(C(=O)O)cc1OCCNC(=O)OCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C
• InChI: InChI=1S/C27H35NO9/c1-17-21(10-8-19(24(17)30)20(29)16-27(2,3)4)35-12-6-13-37-26(33)28-11-14-36-23-15-18(25(31)32)7-9-22(23)34-5/h7-10,15,30H,6,11-14,16H2,1-5H3,(H,28,33)(H,31,32)
• InChIKey: GXEILDCCMSFIPT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid?

The IUPAC name of 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid (CID 175920159) is 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid.

What is the SMILES notation for 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid?

The canonical SMILES for 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCNC(=O)OCCCOc1ccc(C(=O)CC(C)(C)C)c(O)c1C.

What is the InChIKey of 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid?

The InChIKey is GXEILDCCMSFIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO9/c1-17-21(10-8-19(24(17)30)20(29)16-27(2,3)4)35-12-6-13-37-26(33)28-11-14-36-23-15-18(25(31)32)7-9-22(23)34-5/h7-10,15,30H,6,11-14,16H2,1-5H3,(H,28,33)(H,31,32).

What are the key properties of 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid?

3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid has a molecular weight of 517.58 g/mol, XLogP of 4.60, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 175920159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).