4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

C57H60O8 — CID 135223889

IUPAC4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCCOC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C57H60O8/c1-5-42-14-16-43(17-15-42)18-19-44-20-22-45(23-21-44)32-35-57(36-33-48(34-37-57)47-24-12-41(4)13-25-47)65-56(61)51-30-31-52(46(6-2)40-51)64-55(60)50-28-26-49(27-29-50)54(59)63-39-11-9-8-10-38-62-53(58)7-3/h1-2,7,14-17,20-23,30-31,40-41,47-50H,3,8-13,24-29,33-34,36-39H2,4H3
InChIKeyTUJKLSKNOAQOEL-UHFFFAOYSA-N
MW873.10 g/mol
LogP10.56
Rot. Bonds14

About 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate

4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (PubChem CID 135223889) has the molecular formula C57H60O8 and a molecular weight of 873.10 g/mol. Its IUPAC name is 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
PubChem CID135223889
Molecular FormulaC57H60O8
Molecular Weight873.10 g/mol
Exact Mass872.43
IUPAC Name4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
SMILESC#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCCOC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(C)CC4)CC3)cc2)cc1
InChIInChI=1S/C57H60O8/c1-5-42-14-16-43(17-15-42)18-19-44-20-22-45(23-21-44)32-35-57(36-33-48(34-37-57)47-24-12-41(4)13-25-47)65-56(61)51-30-31-52(46(6-2)40-51)64-55(60)50-28-26-49(27-29-50)54(59)63-39-11-9-8-10-38-62-53(58)7-3/h1-2,7,14-17,20-23,30-31,40-41,47-50H,3,8-13,24-29,33-34,36-39H2,4H3
InChIKeyTUJKLSKNOAQOEL-UHFFFAOYSA-N
XLogP10.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.10
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-butyl 4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] cyclohexane-1,4-dicarboxylate
CID 122413838
1-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 4-O-(4-methyl-4-prop-2-enoyloxypentan-2-yl) cyclohexane-1,4-dicarboxylate
CID 135224520
4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;4-O-[4-[4-(4-butylcyclohexyl)-1-[2-[4-[2-[4-[2-[5-[(4-hexoxyphenoxy)methyl]-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate;[4-[(4-hexoxyphenoxy)methyl]-2-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157233960
4-O-[4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]cyclohexyl]oxycarbonylphenyl] 1-O-hexyl cyclohexane-1,4-dicarboxylate
CID 135223895
4-O-[4-[4-(4-pentylcyclohexyl)-1-(2-phenylethynyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 122413856
4-O-[2-ethynyl-4-[1-ethynyl-4-(4-pentylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-[4-(2-methylprop-2-enoyloxy)butyl] cyclohexane-1,4-dicarboxylate
CID 121474288
4-O-[4-[4-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-[4-[4-(prop-2-enoyloxymethoxycarbonyl)cyclohexanecarbonyl]oxybenzoyl]oxycyclohexyl]phenyl] 1-O-(prop-2-enoyloxymethyl) cyclohexane-1,4-dicarboxylate
CID 121480464
4-prop-2-enoyloxybutyl 4-[4-(4-ethylcyclohexyl)cyclohexanecarbonyl]oxy-3-methylbenzoate
CID 118410284
4-O-[4-[1-[4-[4-[4-[5-(4-pentylcyclohexyl)oxycarbonyl-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)cyclohexanecarbonyl]oxyphenyl]phenyl]phenyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(5-prop-2-enoyloxypentyl) cyclohexane-1,4-dicarboxylate
CID 118047632
[1-[4-[2-[1-[8-[1-[4-[1-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl]oxyoctoxy]-4-(4-propylcyclohexyl)cyclohexyl]ethynyl]phenyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89196123
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529953
[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] 4-(4-ethylcyclohexyl)cycloheptane-1-carboxylate
CID 146233877

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate (CID 135223889) is 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is C#Cc1ccc(C#Cc2ccc(C#CC3(OC(=O)c4ccc(OC(=O)C5CCC(C(=O)OCCCCCCOC(=O)C=C)CC5)c(C#C)c4)CCC(C4CCC(C)CC4)CC3)cc2)cc1.
What is the InChIKey of 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is TUJKLSKNOAQOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H60O8/c1-5-42-14-16-43(17-15-42)18-19-44-20-22-45(23-21-44)32-35-57(36-33-48(34-37-57)47-24-12-41(4)13-25-47)65-56(61)51-30-31-52(46(6-2)40-51)64-55(60)50-28-26-49(27-29-50)54(59)63-39-11-9-8-10-38-62-53(58)7-3/h1-2,7,14-17,20-23,30-31,40-41,47-50H,3,8-13,24-29,33-34,36-39H2,4H3.
What are the key properties of 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate?
4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 873.10 g/mol, XLogP of 10.56, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-ethynyl-4-[1-[2-[4-[2-(4-ethynylphenyl)ethynyl]phenyl]ethynyl]-4-(4-methylcyclohexyl)cyclohexyl]oxycarbonylphenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 135223889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).