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

C33H44ClN3O5 — CID 175378621

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

4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate (PubChem CID 175378621) 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]butyl carbamate.

Molecular Properties

• Compound Name: 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate
• PubChem CID: 175378621
• 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]butyl carbamate
• SMILES: CC(C)(c1ccc(OCCCCCCCCOCCCCOC(N)=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)40-21-8-6-4-3-5-7-19-39-20-9-10-22-41-32(35)38/h11-18,23-24H,3-10,19-22,25H2,1-2H3,(H2,35,38)
• InChIKey: OTKOCZFGWOMQHY-UHFFFAOYSA-N
• XLogP: 7.65
• TPSA: 105.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.18
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]butyl carbamate?

The IUPAC name of 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate (CID 175378621) is 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate.

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

The canonical SMILES for 4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate is CC(C)(c1ccc(OCCCCCCCCOCCCCOC(N)=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]butyl carbamate?

The InChIKey is OTKOCZFGWOMQHY-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)40-21-8-6-4-3-5-7-19-39-20-9-10-22-41-32(35)38/h11-18,23-24H,3-10,19-22,25H2,1-2H3,(H2,35,38).

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

4-[8-[4-[2-[4-[(2-chloropyrimidin-5-yl)methoxy]phenyl]propan-2-yl]phenoxy]octoxy]butyl carbamate has a molecular weight of 598.18 g/mol, XLogP of 7.65, 20 rotatable bonds, 1 hydrogen bond donors, and 7 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]butyl carbamate is sourced from PubChem (CID 175378621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).