1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate

C50H48F6O9 — CID 153454849

About 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate

1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate (PubChem CID 153454849) has the molecular formula C50H48F6O9 and a molecular weight of 906.91 g/mol. Its IUPAC name is 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
• PubChem CID: 153454849
• Molecular Formula: C50H48F6O9
• Molecular Weight: 906.91 g/mol
• Exact Mass: 906.32
• IUPAC Name: 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OCOC(COc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3C(F)(F)F)cc2c1)COc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3C(F)(F)F)cc2c1
• InChI: InChI=1S/C50H48F6O9/c1-5-7-9-11-31-13-17-38(42(21-31)49(51,52)53)40-25-33-23-35(15-19-44(33)64-47(40)58)60-27-37(62-29-63-46(57)30(3)4)28-61-36-16-20-45-34(24-36)26-41(48(59)65-45)39-18-14-32(12-10-8-6-2)22-43(39)50(54,55)56/h13-26,37H,3,5-12,27-29H2,1-2,4H3
• InChIKey: HMBGSPPGMURNRI-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 114.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.91
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate?

The IUPAC name of 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate (CID 153454849) is 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate.

What is the SMILES notation for 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate?

The canonical SMILES for 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCOC(COc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3C(F)(F)F)cc2c1)COc1ccc2oc(=O)c(-c3ccc(CCCCC)cc3C(F)(F)F)cc2c1.

What is the InChIKey of 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate?

The InChIKey is HMBGSPPGMURNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48F6O9/c1-5-7-9-11-31-13-17-38(42(21-31)49(51,52)53)40-25-33-23-35(15-19-44(33)64-47(40)58)60-27-37(62-29-63-46(57)30(3)4)28-61-36-16-20-45-34(24-36)26-41(48(59)65-45)39-18-14-32(12-10-8-6-2)22-43(39)50(54,55)56/h13-26,37H,3,5-12,27-29H2,1-2,4H3.

What are the key properties of 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate?

1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate has a molecular weight of 906.91 g/mol, XLogP of 12.66, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-6-yl]oxy]propan-2-yloxymethyl 2-methylprop-2-enoate is sourced from PubChem (CID 153454849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).