4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid

C33H44ClN3O5 — CID 174238913

About 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid

4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid (PubChem CID 174238913) has the molecular formula C33H44ClN3O5 and a molecular weight of 598.18 g/mol. Its IUPAC name is 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid.

Molecular Properties

• Compound Name: 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid
• PubChem CID: 174238913
• Molecular Formula: C33H44ClN3O5
• Molecular Weight: 598.18 g/mol
• Exact Mass: 597.30
• IUPAC Name: 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid
• SMILES: CC(C)(c1ccc(OCCCCCCCCOCCCCNC(=O)O)cc1)c1ccc(OCc2cnc(Cl)nc2)cc1
• InChI: InChI=1S/C33H44ClN3O5/c1-33(2,28-13-17-30(18-14-28)42-25-26-23-36-31(34)37-24-26)27-11-15-29(16-12-27)41-22-9-6-4-3-5-8-20-40-21-10-7-19-35-32(38)39/h11-18,23-24,35H,3-10,19-22,25H2,1-2H3,(H,38,39)
• InChIKey: NMWLDFQQNWHIMY-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid?

The IUPAC name of 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid (CID 174238913) is 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid.

What is the SMILES notation for 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid?

The canonical SMILES for 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid is CC(C)(c1ccc(OCCCCCCCCOCCCCNC(=O)O)cc1)c1ccc(OCc2cnc(Cl)nc2)cc1.

What is the InChIKey of 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid?

The InChIKey is NMWLDFQQNWHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44ClN3O5/c1-33(2,28-13-17-30(18-14-28)42-25-26-23-36-31(34)37-24-26)27-11-15-29(16-12-27)41-22-9-6-4-3-5-8-20-40-21-10-7-19-35-32(38)39/h11-18,23-24,35H,3-10,19-22,25H2,1-2H3,(H,38,39).

What are the key properties of 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid?

4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid has a molecular weight of 598.18 g/mol, XLogP of 7.82, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butylcarbamic acid is sourced from PubChem (CID 174238913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).