2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid

C51H38O7 — CID 169262013

About 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid

2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid (PubChem CID 169262013) has the molecular formula C51H38O7 and a molecular weight of 762.86 g/mol. Its IUPAC name is 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid
• PubChem CID: 169262013
• Molecular Formula: C51H38O7
• Molecular Weight: 762.86 g/mol
• Exact Mass: 762.26
• IUPAC Name: 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid
• SMILES: O=C(O)COc1ccc2ccccc2c1-c1c(OCc2ccc(COc3ccc4ccccc4c3-c3c(OCO)ccc4ccccc34)cc2)ccc2ccccc12
• InChI: InChI=1S/C51H38O7/c52-32-58-46-28-24-38-12-4-8-16-42(38)51(46)49-40-14-6-2-10-36(40)22-26-44(49)56-30-34-19-17-33(18-20-34)29-55-43-25-21-35-9-1-5-13-39(35)48(43)50-41-15-7-3-11-37(41)23-27-45(50)57-31-47(53)54/h1-28,52H,29-32H2,(H,53,54)
• InChIKey: MSXXJOULCHDOHX-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.86
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid?

The IUPAC name of 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid (CID 169262013) is 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid.

What is the SMILES notation for 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid?

The canonical SMILES for 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid is O=C(O)COc1ccc2ccccc2c1-c1c(OCc2ccc(COc3ccc4ccccc4c3-c3c(OCO)ccc4ccccc34)cc2)ccc2ccccc12.

What is the InChIKey of 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid?

The InChIKey is MSXXJOULCHDOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H38O7/c52-32-58-46-28-24-38-12-4-8-16-42(38)51(46)49-40-14-6-2-10-36(40)22-26-44(49)56-30-34-19-17-33(18-20-34)29-55-43-25-21-35-9-1-5-13-39(35)48(43)50-41-15-7-3-11-37(41)23-27-45(50)57-31-47(53)54/h1-28,52H,29-32H2,(H,53,54).

What are the key properties of 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid?

2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid has a molecular weight of 762.86 g/mol, XLogP of 11.58, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[4-[[1-[2-(hydroxymethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyacetic acid is sourced from PubChem (CID 169262013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).