[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate

C46H52N4O10 — CID 54025851

IUPAC[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
SMILESC=CC(=O)OCCCCCCOc1cnc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C46H52N4O10/c1-3-41(51)57-27-13-7-5-11-25-55-37-29-47-43(48-30-37)33-17-21-35(22-18-33)45(53)59-39-15-9-10-16-40(39)60-46(54)36-23-19-34(20-24-36)44-49-31-38(32-50-44)56-26-12-6-8-14-28-58-42(52)4-2/h3-4,17-24,29-32,39-40H,1-2,5-16,25-28H2/t39-,40-/m1/s1
InChIKeyLCCSTFUBUGGBLF-XRSDMRJBSA-N
MW820.94 g/mol
LogP8.26
Rot. Bonds24

About [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate

[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate (PubChem CID 54025851) has the molecular formula C46H52N4O10 and a molecular weight of 820.94 g/mol. Its IUPAC name is [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
PubChem CID54025851
Molecular FormulaC46H52N4O10
Molecular Weight820.94 g/mol
Exact Mass820.37
IUPAC Name[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
SMILESC=CC(=O)OCCCCCCOc1cnc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1
InChIInChI=1S/C46H52N4O10/c1-3-41(51)57-27-13-7-5-11-25-55-37-29-47-43(48-30-37)33-17-21-35(22-18-33)45(53)59-39-15-9-10-16-40(39)60-46(54)36-23-19-34(20-24-36)44-49-31-38(32-50-44)56-26-12-6-8-14-28-58-42(52)4-2/h3-4,17-24,29-32,39-40H,1-2,5-16,25-28H2/t39-,40-/m1/s1
InChIKeyLCCSTFUBUGGBLF-XRSDMRJBSA-N
XLogP8.26
TPSA175.22 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.94
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[(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
7-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxyheptyl prop-2-enoate
CID 21461537
7-(2-phenylpyrimidin-5-yl)oxyheptyl prop-2-enoate
CID 140977152
3-[2-[4-(cyclohexyloxymethyl)phenyl]pyrimidin-5-yl]oxypropyl prop-2-enoate
CID 21461571
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695
[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
CID 57143193

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate?
The IUPAC name of [(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) is [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate.
What is the SMILES notation for [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate?
The canonical SMILES for [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate is C=CC(=O)OCCCCCCOc1cnc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ncc(OCCCCCCOC(=O)C=C)cn4)cc3)cc2)nc1.
What is the InChIKey of [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate?
The InChIKey is LCCSTFUBUGGBLF-XRSDMRJBSA-N. The full InChI is InChI=1S/C46H52N4O10/c1-3-41(51)57-27-13-7-5-11-25-55-37-29-47-43(48-30-37)33-17-21-35(22-18-33)45(53)59-39-15-9-10-16-40(39)60-46(54)36-23-19-34(20-24-36)44-49-31-38(32-50-44)56-26-12-6-8-14-28-58-42(52)4-2/h3-4,17-24,29-32,39-40H,1-2,5-16,25-28H2/t39-,40-/m1/s1.
What are the key properties of [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate?
[(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate has a molecular weight of 820.94 g/mol, XLogP of 8.26, 24 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate is sourced from PubChem (CID 54025851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).