[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate

C114H153NO29S — CID 158206988

IUPAC[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCC1CCC(OC)CC1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)C1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C37H37NO6S.C16H28O4.C16H28O3.C15H18O6.C15H24O5.C15H18O5/c1-22(39)24-8-16-29(17-9-24)36(41)43-31-20-21-32(44-37(42)30-18-10-25(11-19-30)23(2)40)34-33(31)38-35(45-34)28-14-12-27(13-15-28)26-6-4-3-5-7-26;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-16(17)19-13-7-5-4-6-8-14-9-11-15(18-2)12-10-14;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;2*1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12/h3-7,12-15,20-21,24-25,29-30H,8-11,16-19H2,1-2H3;3,14-15H,1,4-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,12-13H,1,4-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyGBPQHXSVWBTUEM-UHFFFAOYSA-N
MW2033.52 g/mol
LogP22.68
Rot. Bonds51

About [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate

[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate (PubChem CID 158206988) has the molecular formula C114H153NO29S and a molecular weight of 2033.52 g/mol. Its IUPAC name is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate
PubChem CID158206988
Molecular FormulaC114H153NO29S
Molecular Weight2033.52 g/mol
Exact Mass2032.02
IUPAC Name[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCC1CCC(OC)CC1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)C1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C37H37NO6S.C16H28O4.C16H28O3.C15H18O6.C15H24O5.C15H18O5/c1-22(39)24-8-16-29(17-9-24)36(41)43-31-20-21-32(44-37(42)30-18-10-25(11-19-30)23(2)40)34-33(31)38-35(45-34)28-14-12-27(13-15-28)26-6-4-3-5-7-26;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-16(17)19-13-7-5-4-6-8-14-9-11-15(18-2)12-10-14;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;2*1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12/h3-7,12-15,20-21,24-25,29-30H,8-11,16-19H2,1-2H3;3,14-15H,1,4-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,12-13H,1,4-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3
InChIKeyGBPQHXSVWBTUEM-UHFFFAOYSA-N
XLogP22.68
TPSA374.64 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds51
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002033.52
LogP ≤ 522.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate with MolForge

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Related Compounds

[7-(4-acetylcyclohexanecarbonyl)oxy-2-[4-(3,5-dimethylphenyl)phenyl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 158215339
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(5-propan-2-ylthieno[3,2-b]thiophen-2-yl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate;prop-2-enoyloxymethyl 4-methoxybenzoate
CID 158164291
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(9H-fluoren-2-yl)-1,3-dioxoisoindol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)butyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 157407772
[7-(4-acetylcyclohexanecarbonyl)oxy-2-[5-(5-octa-1,3,5,7-tetraynylthiophen-2-yl)thiophen-2-yl]-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;molecular hydrogen;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 159170006
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
[4-(4-acetylcyclohexanecarbonyl)oxy-2,5-bis[(2,2-diphenylhydrazinyl)methyl]phenyl] 4-acetylcyclohexane-1-carboxylate;4-(4-methoxyphenoxy)butyl prop-2-enoate;6-(4-methoxyphenoxy)hexyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;6-prop-2-enoyloxyhexyl 4-methoxybenzoate
CID 161079882
4-O-(4-formyloxy-2-thiophen-2-yl-1,3-benzothiazol-7-yl) 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 139481998
1-O-[2-[2-(2-phenylhydrazinyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 126539947
1-O-[2-[2-amino-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-7-yl]ethyl] 4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate
CID 126501618
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
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896

Frequently Asked Questions

What is the IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate (CID 158206988) is [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate is C=CC(=O)OCCCCCCC1CCC(OC)CC1.C=CC(=O)OCCCCCCOC1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)C1CCC(OC)CC1.C=CC(=O)OCCCCOC(=O)Oc1ccc(OC)cc1.C=CC(=O)OCCCCOC(=O)c1ccc(OC)cc1.CC(=O)C1CCC(C(=O)Oc2ccc(OC(=O)C3CCC(C(C)=O)CC3)c3sc(-c4ccc(-c5ccccc5)cc4)nc23)CC1.
What is the InChIKey of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is GBPQHXSVWBTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO6S.C16H28O4.C16H28O3.C15H18O6.C15H24O5.C15H18O5/c1-22(39)24-8-16-29(17-9-24)36(41)43-31-20-21-32(44-37(42)30-18-10-25(11-19-30)23(2)40)34-33(31)38-35(45-34)28-14-12-27(13-15-28)26-6-4-3-5-7-26;1-3-16(17)20-13-7-5-4-6-12-19-15-10-8-14(18-2)9-11-15;1-3-16(17)19-13-7-5-4-6-8-14-9-11-15(18-2)12-10-14;1-3-14(16)19-10-4-5-11-20-15(17)21-13-8-6-12(18-2)7-9-13;2*1-3-14(16)19-10-4-5-11-20-15(17)12-6-8-13(18-2)9-7-12/h3-7,12-15,20-21,24-25,29-30H,8-11,16-19H2,1-2H3;3,14-15H,1,4-13H2,2H3;3,14-15H,1,4-13H2,2H3;3,6-9H,1,4-5,10-11H2,2H3;3,12-13H,1,4-11H2,2H3;3,6-9H,1,4-5,10-11H2,2H3.
What are the key properties of [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate?
[7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 2033.52 g/mol, XLogP of 22.68, 51 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-acetylcyclohexanecarbonyl)oxy-2-(4-phenylphenyl)-1,3-benzothiazol-4-yl] 4-acetylcyclohexane-1-carboxylate;6-(4-methoxycyclohexyl)hexyl prop-2-enoate;6-(4-methoxycyclohexyl)oxyhexyl prop-2-enoate;4-(4-methoxyphenoxy)carbonyloxybutyl prop-2-enoate;4-prop-2-enoyloxybutyl 4-methoxybenzoate;4-prop-2-enoyloxybutyl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 158206988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).