3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate

C44H48O8 — CID 22880289

IUPAC3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(CO[C@@H]3CCCC[C@H]3OCc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H48O8/c1-3-43(45)49-29-7-27-47-39-23-19-37(20-24-39)35-15-11-33(12-16-35)31-51-41-9-5-6-10-42(41)52-32-34-13-17-36(18-14-34)38-21-25-40(26-22-38)48-28-8-30-50-44(46)4-2/h3-4,11-26,41-42H,1-2,5-10,27-32H2/t41-,42-/m1/s1
InChIKeyJRKVNTWLBHOITP-NCRNUEESSA-N
MW704.86 g/mol
LogP9.06
Rot. Bonds20

About 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate

3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate (PubChem CID 22880289) has the molecular formula C44H48O8 and a molecular weight of 704.86 g/mol. Its IUPAC name is 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
PubChem CID22880289
Molecular FormulaC44H48O8
Molecular Weight704.86 g/mol
Exact Mass704.33
IUPAC Name3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate
SMILESC=CC(=O)OCCCOc1ccc(-c2ccc(CO[C@@H]3CCCC[C@H]3OCc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H48O8/c1-3-43(45)49-29-7-27-47-39-23-19-37(20-24-39)35-15-11-33(12-16-35)31-51-41-9-5-6-10-42(41)52-32-34-13-17-36(18-14-34)38-21-25-40(26-22-38)48-28-8-30-50-44(46)4-2/h3-4,11-26,41-42H,1-2,5-10,27-32H2/t41-,42-/m1/s1
InChIKeyJRKVNTWLBHOITP-NCRNUEESSA-N
XLogP9.06
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate with MolForge

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Related Compounds

3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
3-[4-(4-hydroxyphenyl)phenoxy]propyl prop-2-enoate
CID 144554090
11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
CID 21461577
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
CID 139713349
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
formaldehyde;2-[4-[[4-(prop-2-enoyloxymethyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 162101397
[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate?
The IUPAC name of 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate (CID 22880289) is 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate is C=CC(=O)OCCCOc1ccc(-c2ccc(CO[C@@H]3CCCC[C@H]3OCc3ccc(-c4ccc(OCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate?
The InChIKey is JRKVNTWLBHOITP-NCRNUEESSA-N. The full InChI is InChI=1S/C44H48O8/c1-3-43(45)49-29-7-27-47-39-23-19-37(20-24-39)35-15-11-33(12-16-35)31-51-41-9-5-6-10-42(41)52-32-34-13-17-36(18-14-34)38-21-25-40(26-22-38)48-28-8-30-50-44(46)4-2/h3-4,11-26,41-42H,1-2,5-10,27-32H2/t41-,42-/m1/s1.
What are the key properties of 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate?
3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate has a molecular weight of 704.86 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[(1R,2R)-2-[[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]methoxy]cyclohexyl]oxymethyl]phenyl]phenoxy]propyl prop-2-enoate is sourced from PubChem (CID 22880289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).