[7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate

C29H35NO7S — CID 67792009

About [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate

[7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate (PubChem CID 67792009) has the molecular formula C29H35NO7S and a molecular weight of 541.67 g/mol. Its IUPAC name is [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate
• PubChem CID: 67792009
• Molecular Formula: C29H35NO7S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.21
• IUPAC Name: [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate
• SMILES: CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CCC)ccc2c1OC(OC(=O)O)CC2
• InChI: InChI=1S/C29H35NO7S/c1-4-7-21-24(12-9-19-10-14-26(36-27(19)21)37-29(31)32)34-15-6-16-35-25-13-11-20(23-17-38-18-30-23)28(33-3)22(25)8-5-2/h9,11-13,17-18,26H,4-8,10,14-16H2,1-3H3,(H,31,32)
• InChIKey: RXOYVYNTEHHWDL-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 96.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate?

The IUPAC name of [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate (CID 67792009) is [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate.

What is the SMILES notation for [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate?

The canonical SMILES for [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate is CCCc1c(OCCCOc2ccc(-c3cscn3)c(OC)c2CCC)ccc2c1OC(OC(=O)O)CC2.

What is the InChIKey of [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate?

The InChIKey is RXOYVYNTEHHWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO7S/c1-4-7-21-24(12-9-19-10-14-26(36-27(19)21)37-29(31)32)34-15-6-16-35-25-13-11-20(23-17-38-18-30-23)28(33-3)22(25)8-5-2/h9,11-13,17-18,26H,4-8,10,14-16H2,1-3H3,(H,31,32).

What are the key properties of [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate?

[7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate has a molecular weight of 541.67 g/mol, XLogP of 6.92, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[3-[3-methoxy-2-propyl-4-(1,3-thiazol-4-yl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromen-2-yl] hydrogen carbonate is sourced from PubChem (CID 67792009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).