bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane

C33H42N4O8 — CID 142292172

About bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane

bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane (PubChem CID 142292172) has the molecular formula C33H42N4O8 and a molecular weight of 622.72 g/mol. Its IUPAC name is bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane.

Molecular Properties

• Compound Name: bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane
• PubChem CID: 142292172
• Molecular Formula: C33H42N4O8
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.30
• IUPAC Name: bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane
• SMILES: C=C(C)C(=O)OC(COc1ccc(N)cc1)COc1ccc(N)cc1.CC.Nc1ccc(O)cc1O.Nc1ccc(O)cc1O
• InChI: InChI=1S/C19H22N2O4.2C6H7NO2.C2H6/c1-13(2)19(22)25-18(11-23-16-7-3-14(20)4-8-16)12-24-17-9-5-15(21)6-10-17;2*7-5-2-1-4(8)3-6(5)9;1-2/h3-10,18H,1,11-12,20-21H2,2H3;2*1-3,8-9H,7H2;1-2H3
• InChIKey: DALCMIHTAMCYEE-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 229.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane?

The IUPAC name of bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane (CID 142292172) is bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane.

What is the SMILES notation for bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane?

The canonical SMILES for bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane is C=C(C)C(=O)OC(COc1ccc(N)cc1)COc1ccc(N)cc1.CC.Nc1ccc(O)cc1O.Nc1ccc(O)cc1O.

What is the InChIKey of bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane?

The InChIKey is DALCMIHTAMCYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4.2C6H7NO2.C2H6/c1-13(2)19(22)25-18(11-23-16-7-3-14(20)4-8-16)12-24-17-9-5-15(21)6-10-17;2*7-5-2-1-4(8)3-6(5)9;1-2/h3-10,18H,1,11-12,20-21H2,2H3;2*1-3,8-9H,7H2;1-2H3.

What are the key properties of bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane?

bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane has a molecular weight of 622.72 g/mol, XLogP of 5.18, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-aminobenzene-1,3-diol);1,3-bis(4-aminophenoxy)propan-2-yl 2-methylprop-2-enoate;ethane is sourced from PubChem (CID 142292172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).