5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid

C56H60O20 — CID 166900708

IUPAC5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)c(C(C)O)c5)c(C(=O)O)c4)CC3)cc2C(=O)OCCOCC)cc1
InChIInChI=1S/C56H60O20/c1-5-49(58)70-28-10-8-26-68-40-19-16-38(17-20-40)54(64)76-48-25-22-42(34-45(48)56(66)72-31-30-67-7-3)74-53(63)37-14-12-36(13-15-37)52(62)73-41-21-24-47(44(33-41)51(60)61)75-55(65)39-18-23-46(43(32-39)35(4)57)69-27-9-11-29-71-50(59)6-2/h5-6,16-25,32-37,57H,1-2,7-15,26-31H2,3-4H3,(H,60,61)
InChIKeyUVNRJJCPZOTJPQ-UHFFFAOYSA-N
MW1053.08 g/mol
LogP8.16
Rot. Bonds29

About 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid

5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid (PubChem CID 166900708) has the molecular formula C56H60O20 and a molecular weight of 1053.08 g/mol. Its IUPAC name is 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
PubChem CID166900708
Molecular FormulaC56H60O20
Molecular Weight1053.08 g/mol
Exact Mass1052.37
IUPAC Name5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid
SMILESC=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)c(C(C)O)c5)c(C(=O)O)c4)CC3)cc2C(=O)OCCOCC)cc1
InChIInChI=1S/C56H60O20/c1-5-49(58)70-28-10-8-26-68-40-19-16-38(17-20-40)54(64)76-48-25-22-42(34-45(48)56(66)72-31-30-67-7-3)74-53(63)37-14-12-36(13-15-37)52(62)73-41-21-24-47(44(33-41)51(60)61)75-55(65)39-18-23-46(43(32-39)35(4)57)69-27-9-11-29-71-50(59)6-2/h5-6,16-25,32-37,57H,1-2,7-15,26-31H2,3-4H3,(H,60,61)
InChIKeyUVNRJJCPZOTJPQ-UHFFFAOYSA-N
XLogP8.16
TPSA269.32 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.08
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

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'}

Analyze 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid with MolForge

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Related Compounds

4-O-[2-(2-ethoxyethoxycarbonyl)-4-[4-[4-[4-[4-methoxy-2-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxy-3-(2-prop-2-enoyloxyethoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134412904
bis[4-hydroxy-3-(2-methoxyethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;bis[3-(2-methoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclohexane-1,4-dicarboxylate;methanesulfonyl chloride;4-(4-prop-2-enoyloxybutoxy)benzoic acid
CID 159108721
bis(4-O-[2-methoxycarbonyl-4-[4-[2-methoxy-4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate);4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxycarbonyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[2-(2-prop-2-enoyloxyethoxy)ethyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 159245185
bis[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] cyclopentane-1,3-dicarboxylate
CID 130217456
4-O-[2-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 159646511
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
4-O-[2-butoxycarbonyl-4-[4-[3-butoxycarbonyl-4-[(1R)-2-[4-(4-prop-2-enoyloxybutoxycarbonyl)benzoyl]cyclopropyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) benzene-1,4-dicarboxylate
CID 130217595
4-O-[3-methoxycarbonyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(4-prop-2-enoyloxybutoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-methoxycarbonyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-(piperidine-1-carbonyl)-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;4-O-[3-(4-prop-2-enoyloxybutoxycarbonyl)-4-[4-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]phenyl] cyclohexane-1,4-dicarboxylate
CID 163990336
bis[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158233395
1-O-(4-but-3-en-2-yloxybutyl) 4-O-[3-methoxycarbonyl-4-[4-[2-methoxycarbonyl-4-[4-(2-prop-2-enoyloxyethoxycarbonyl)cyclohexanecarbonyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 137454171
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid?
The IUPAC name of 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid (CID 166900708) is 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid.
What is the SMILES notation for 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid?
The canonical SMILES for 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid is C=CC(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)C3CCC(C(=O)Oc4ccc(OC(=O)c5ccc(OCCCCOC(=O)C=C)c(C(C)O)c5)c(C(=O)O)c4)CC3)cc2C(=O)OCCOCC)cc1.
What is the InChIKey of 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid?
The InChIKey is UVNRJJCPZOTJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H60O20/c1-5-49(58)70-28-10-8-26-68-40-19-16-38(17-20-40)54(64)76-48-25-22-42(34-45(48)56(66)72-31-30-67-7-3)74-53(63)37-14-12-36(13-15-37)52(62)73-41-21-24-47(44(33-41)51(60)61)75-55(65)39-18-23-46(43(32-39)35(4)57)69-27-9-11-29-71-50(59)6-2/h5-6,16-25,32-37,57H,1-2,7-15,26-31H2,3-4H3,(H,60,61).
What are the key properties of 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid?
5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid has a molecular weight of 1053.08 g/mol, XLogP of 8.16, 29 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(2-ethoxyethoxycarbonyl)-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenoxy]carbonylcyclohexanecarbonyl]oxy-2-[3-(1-hydroxyethyl)-4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoic acid is sourced from PubChem (CID 166900708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).