[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate

C40H42O8 — CID 21036021

IUPAC[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate
SMILESC=CC(=O)OC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(OC(=O)C=C)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C40H42O8/c1-3-37(41)46-34-22-18-29(19-23-34)27-10-14-32(15-11-27)39(43)45-26-36(31-8-6-5-7-9-31)48-40(44)33-16-12-28(13-17-33)30-20-24-35(25-21-30)47-38(42)4-2/h3-17,29-30,34-36H,1-2,18-26H2
InChIKeyREFKFYKBQFROOB-UHFFFAOYSA-N
MW650.77 g/mol
LogP7.95
Rot. Bonds12

About [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate

[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate (PubChem CID 21036021) has the molecular formula C40H42O8 and a molecular weight of 650.77 g/mol. Its IUPAC name is [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate.

Molecular Properties

Compound Name[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate
PubChem CID21036021
Molecular FormulaC40H42O8
Molecular Weight650.77 g/mol
Exact Mass650.29
IUPAC Name[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate
SMILESC=CC(=O)OC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(OC(=O)C=C)CC4)cc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C40H42O8/c1-3-37(41)46-34-22-18-29(19-23-34)27-10-14-32(15-11-27)39(43)45-26-36(31-8-6-5-7-9-31)48-40(44)33-16-12-28(13-17-33)30-20-24-35(25-21-30)47-38(42)4-2/h3-17,29-30,34-36H,1-2,18-26H2
InChIKeyREFKFYKBQFROOB-UHFFFAOYSA-N
XLogP7.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[4-(4-pentylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-methylcyclohexyl)benzoate
CID 157493250
[2-[4-(4-cyclohexylcyclohexyl)benzoyl]oxy-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 129226925
6-[4-(4-prop-2-enoyloxycyclohexyl)phenoxy]hexyl prop-2-enoate
CID 58185084
[2-(4-ethylbenzoyl)oxy-2-phenylethyl] 4-ethylbenzoate
CID 19742385
[(2S)-2-[4-(2-methylpropoxy)benzoyl]oxy-2-phenylethyl] 4-(2-methylpropoxy)benzoate
CID 22838168
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[(2R)-2-[4-[3-(4-heptylcyclohexyl)propoxy]benzoyl]oxy-2-phenylethyl] 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54032059
[1,2-diphenyl-2-[4-[4-(phosphanylmethyl)cyclohexyl]benzoyl]oxyethyl] 4-[4-(phosphanylmethyl)cyclohexyl]benzoate
CID 22090398
[2-[[4-(4-pentylcyclohexyl)phenoxy]methoxy]-2-phenylethyl] 4-(4-pentylcyclohexyl)benzoate
CID 59863396
2-(4-phenylcyclohexyl)oxyethyl prop-2-enoate
CID 171717408
[2-phenyl-2-[4-(propan-2-yloxymethyl)benzoyl]oxyethyl] 4-(propan-2-yloxymethyl)benzoate
CID 57289114

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate?
The IUPAC name of [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate (CID 21036021) is [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate.
What is the SMILES notation for [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate?
The canonical SMILES for [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate is C=CC(=O)OC1CCC(c2ccc(C(=O)OCC(OC(=O)c3ccc(C4CCC(OC(=O)C=C)CC4)cc3)c3ccccc3)cc2)CC1.
What is the InChIKey of [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate?
The InChIKey is REFKFYKBQFROOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O8/c1-3-37(41)46-34-22-18-29(19-23-34)27-10-14-32(15-11-27)39(43)45-26-36(31-8-6-5-7-9-31)48-40(44)33-16-12-28(13-17-33)30-20-24-35(25-21-30)47-38(42)4-2/h3-17,29-30,34-36H,1-2,18-26H2.
What are the key properties of [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate?
[2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate has a molecular weight of 650.77 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-2-[4-(4-prop-2-enoyloxycyclohexyl)benzoyl]oxyethyl] 4-(4-prop-2-enoyloxycyclohexyl)benzoate is sourced from PubChem (CID 21036021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).