6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate

C54H57F3O12 — CID 118027450

About 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate

6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate (PubChem CID 118027450) has the molecular formula C54H57F3O12 and a molecular weight of 955.03 g/mol. Its IUPAC name is 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

• Compound Name: 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate
• PubChem CID: 118027450
• Molecular Formula: C54H57F3O12
• Molecular Weight: 955.03 g/mol
• Exact Mass: 954.38
• IUPAC Name: 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate
• SMILES: C=C(C)C(=O)OCCCCCCOc1ccc(C=CC(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)C=Cc4ccc(OCCCCCCOC(=O)C(=C)C(F)(F)F)c(CO)c4)ccc2-3)cc1OC
• InChI: InChI=1S/C54H57F3O12/c1-35(2)52(61)66-28-12-8-7-11-27-65-48-23-15-39(31-49(48)63-5)17-25-51(60)69-42-19-21-44-43-20-18-41(32-45(43)36(3)46(44)33-42)68-50(59)24-16-38-14-22-47(40(30-38)34-58)64-26-10-6-9-13-29-67-53(62)37(4)54(55,56)57/h14-25,30-33,36,58H,1,4,6-13,26-29,34H2,2-3,5H3
• InChIKey: OJTNWRDWHXDINE-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 153.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.03
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate?

The IUPAC name of 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate (CID 118027450) is 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate.

What is the SMILES notation for 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate?

The canonical SMILES for 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(C=CC(=O)Oc2ccc3c(c2)C(C)c2cc(OC(=O)C=Cc4ccc(OCCCCCCOC(=O)C(=C)C(F)(F)F)c(CO)c4)ccc2-3)cc1OC.

What is the InChIKey of 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate?

The InChIKey is OJTNWRDWHXDINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57F3O12/c1-35(2)52(61)66-28-12-8-7-11-27-65-48-23-15-39(31-49(48)63-5)17-25-51(60)69-42-19-21-44-43-20-18-41(32-45(43)36(3)46(44)33-42)68-50(59)24-16-38-14-22-47(40(30-38)34-58)64-26-10-6-9-13-29-67-53(62)37(4)54(55,56)57/h14-25,30-33,36,58H,1,4,6-13,26-29,34H2,2-3,5H3.

What are the key properties of 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate?

6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 955.03 g/mol, XLogP of 11.22, 26 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(hydroxymethyl)-4-[3-[[7-[3-[3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]prop-2-enoyloxy]-9-methyl-9H-fluoren-2-yl]oxy]-3-oxoprop-1-enyl]phenoxy]hexyl 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 118027450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).