[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

C28H39FO5 — CID 134246556

IUPAC[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCF)CC2)cc1
InChIInChI=1S/C28H39FO5/c1-20(2)27(31)33-18-24(19-34-28(32)21(3)17-30)16-23-9-13-26(14-10-23)25-11-7-22(8-12-25)6-4-5-15-29/h9-10,13-14,22,24-25,30H,1,3-8,11-12,15-19H2,2H3
InChIKeyQXGVWVXAMCSABA-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.47
Rot. Bonds14

About [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246556) has the molecular formula C28H39FO5 and a molecular weight of 474.61 g/mol. Its IUPAC name is [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246556
Molecular FormulaC28H39FO5
Molecular Weight474.61 g/mol
Exact Mass474.28
IUPAC Name[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCF)CC2)cc1
InChIInChI=1S/C28H39FO5/c1-20(2)27(31)33-18-24(19-34-28(32)21(3)17-30)16-23-9-13-26(14-10-23)25-11-7-22(8-12-25)6-4-5-15-29/h9-10,13-14,22,24-25,30H,1,3-8,11-12,15-19H2,2H3
InChIKeyQXGVWVXAMCSABA-UHFFFAOYSA-N
XLogP5.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[[4-[4-[2-[4-(4-fluorobutyl)cyclohexyl]ethyl]phenyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246562
[3,5-bis(2-methylprop-2-enoyloxymethyl)-6-[4-(4-pentylcyclohexyl)phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246733
[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246597
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[2-[4-[4-(3-fluoropropyl)phenyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246327
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(6-pentyloxan-3-yl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246571
[6-[4-[2-[6-(4-fluorobutyl)naphthalen-2-yl]ethyl]cyclohexyl]-2-(2-methylprop-2-enoyloxymethyl)hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245269
2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-4-methylpent-4-en-1-ol
CID 142281618
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-methyl-3-(2-methylprop-2-enoyloxy)-2-[4-(4-pentylcyclohexyl)phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529465
[2-(hydroxymethyl)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]butyl] 2-methylidenebutanoate
CID 146659711
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246556) is [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)CO)Cc1ccc(C2CCC(CCCCF)CC2)cc1.
What is the InChIKey of [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is QXGVWVXAMCSABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FO5/c1-20(2)27(31)33-18-24(19-34-28(32)21(3)17-30)16-23-9-13-26(14-10-23)25-11-7-22(8-12-25)6-4-5-15-29/h9-10,13-14,22,24-25,30H,1,3-8,11-12,15-19H2,2H3.
What are the key properties of [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 474.61 g/mol, XLogP of 5.47, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).