[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate

C44H46N2O10 — CID 139713349

IUPAC[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H46N2O10/c1-3-41(47)53-27-9-7-25-51-35-19-13-31(14-20-35)37-23-17-33(29-45-37)43(49)55-39-11-5-6-12-40(39)56-44(50)34-18-24-38(46-30-34)32-15-21-36(22-16-32)52-26-8-10-28-54-42(48)4-2/h3-4,13-24,29-30,39-40H,1-2,5-12,25-28H2/t39-,40-/m1/s1
InChIKeyRLIGNVMECLUNAS-XRSDMRJBSA-N
MW762.86 g/mol
LogP7.91
Rot. Bonds20

About [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate

[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate (PubChem CID 139713349) has the molecular formula C44H46N2O10 and a molecular weight of 762.86 g/mol. Its IUPAC name is [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
PubChem CID139713349
Molecular FormulaC44H46N2O10
Molecular Weight762.86 g/mol
Exact Mass762.32
IUPAC Name[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate
SMILESC=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCOC(=O)C=C)cc4)nc3)cn2)cc1
InChIInChI=1S/C44H46N2O10/c1-3-41(47)53-27-9-7-25-51-35-19-13-31(14-20-35)37-23-17-33(29-45-37)43(49)55-39-11-5-6-12-40(39)56-44(50)34-18-24-38(46-30-34)32-15-21-36(22-16-32)52-26-8-10-28-54-42(48)4-2/h3-4,13-24,29-30,39-40H,1-2,5-12,25-28H2/t39-,40-/m1/s1
InChIKeyRLIGNVMECLUNAS-XRSDMRJBSA-N
XLogP7.91
TPSA149.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate 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-[4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoyl]oxycyclohexyl] 4-[5-(6-prop-2-enoyloxyhexoxy)pyrimidin-2-yl]benzoate
CID 54025851
11-[[6-[4-(cyclohexyloxymethyl)phenyl]-3-pyridinyl]oxy]undecyl prop-2-enoate
CID 21461577
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[(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
[(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
(4-cyclohexyloxycarbonylphenyl) 4-(12-prop-2-enoyloxydodecoxy)benzoate
CID 21461602
[(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
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
[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-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate?
The IUPAC name of [(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) is [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate?
The canonical SMILES for [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate is C=CC(=O)OCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCOC(=O)C=C)cc4)nc3)cn2)cc1.
What is the InChIKey of [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate?
The InChIKey is RLIGNVMECLUNAS-XRSDMRJBSA-N. The full InChI is InChI=1S/C44H46N2O10/c1-3-41(47)53-27-9-7-25-51-35-19-13-31(14-20-35)37-23-17-33(29-45-37)43(49)55-39-11-5-6-12-40(39)56-44(50)34-18-24-38(46-30-34)32-15-21-36(22-16-32)52-26-8-10-28-54-42(48)4-2/h3-4,13-24,29-30,39-40H,1-2,5-12,25-28H2/t39-,40-/m1/s1.
What are the key properties of [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate?
[(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate has a molecular weight of 762.86 g/mol, XLogP of 7.91, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carbonyl]oxycyclohexyl] 6-[4-(4-prop-2-enoyloxybutoxy)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 139713349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).