3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

C44H35NO4 — CID 101274388

About 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol

3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (PubChem CID 101274388) has the molecular formula C44H35NO4 and a molecular weight of 641.77 g/mol. Its IUPAC name is 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

Molecular Properties

• Compound Name: 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• PubChem CID: 101274388
• Molecular Formula: C44H35NO4
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.26
• IUPAC Name: 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol
• SMILES: CCN(Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O
• InChI: InChI=1S/C44H35NO4/c1-2-45(25-31-23-29-13-5-9-17-35(29)41(43(31)48)39-33-15-7-3-11-27(33)19-21-37(39)46)26-32-24-30-14-6-10-18-36(30)42(44(32)49)40-34-16-8-4-12-28(34)20-22-38(40)47/h3-24,46-49H,2,25-26H2,1H3
• InChIKey: FIPGVVMQRUXBFV-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 84.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?

The IUPAC name of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol (CID 101274388) is 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol.

What is the SMILES notation for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?

The canonical SMILES for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is CCN(Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O)Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O.

What is the InChIKey of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?

The InChIKey is FIPGVVMQRUXBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO4/c1-2-45(25-31-23-29-13-5-9-17-35(29)41(43(31)48)39-33-15-7-3-11-27(33)19-21-37(39)46)26-32-24-30-14-6-10-18-36(30)42(44(32)49)40-34-16-8-4-12-28(34)20-22-38(40)47/h3-24,46-49H,2,25-26H2,1H3.

What are the key properties of 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol?

3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol has a molecular weight of 641.77 g/mol, XLogP of 10.48, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[ethyl-[[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]methyl]amino]methyl]-1-(2-hydroxynaphthalen-1-yl)naphthalen-2-ol is sourced from PubChem (CID 101274388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).