[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate

C47H62FNO12 — CID 168747210

IUPAC[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCOCCOCCOC(=O)C=C)CC3)cn2)c(F)c1
InChIInChI=1S/C47H62FNO12/c1-3-44(50)58-30-15-11-9-7-5-6-8-10-14-29-57-40-23-17-37(42(48)35-40)20-26-46(52)61-43-25-24-41(36-49-43)60-47(53)38-18-21-39(22-19-38)56-28-16-12-13-27-54-31-32-55-33-34-59-45(51)4-2/h3-4,17,23-25,35-36,38-39H,1-2,5-16,18-19,21-22,27-34H2
InChIKeyQSIRINGZYQPABH-UHFFFAOYSA-N
MW852.01 g/mol
LogP8.21
Rot. Bonds31

About [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate

[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate (PubChem CID 168747210) has the molecular formula C47H62FNO12 and a molecular weight of 852.01 g/mol. Its IUPAC name is [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate
PubChem CID168747210
Molecular FormulaC47H62FNO12
Molecular Weight852.01 g/mol
Exact Mass851.43
IUPAC Name[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCOCCOCCOC(=O)C=C)CC3)cn2)c(F)c1
InChIInChI=1S/C47H62FNO12/c1-3-44(50)58-30-15-11-9-7-5-6-8-10-14-29-57-40-23-17-37(42(48)35-40)20-26-46(52)61-43-25-24-41(36-49-43)60-47(53)38-18-21-39(22-19-38)56-28-16-12-13-27-54-31-32-55-33-34-59-45(51)4-2/h3-4,17,23-25,35-36,38-39H,1-2,5-16,18-19,21-22,27-34H2
InChIKeyQSIRINGZYQPABH-UHFFFAOYSA-N
XLogP8.21
TPSA155.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds31
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.01
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[6-(9-prop-2-enoyloxynonoxy)naphthalen-2-yl]ethynyl]phenyl] 4-(9-prop-2-enoyloxynonoxy)cyclohexane-1-carboxylate
CID 139527246
4-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] 1-O-(6-prop-2-enoyloxyhexyl) cyclohexane-1,4-dicarboxylate
CID 142301447
[4-[4-(3-prop-2-enoyloxypropoxy)cyclohexanecarbonyl]oxyphenyl] 4-(3-buta-1,3-dien-2-yloxypropoxy)cyclohexane-1-carboxylate
CID 88877914
4-O-[2-chloro-4-(4-prop-2-enoyloxybutoxy)phenyl] 1-O-(4-prop-2-enoyloxyphenyl) cyclohexane-1,4-dicarboxylate
CID 23529939
[4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-methoxybenzoate
CID 153066208
4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
CID 89016433
[4-(4-heptoxycyclohexanecarbonyl)oxy-3-iodophenyl] 4-(6-prop-2-enoyloxyhexoxy)cyclohexane-1-carboxylate
CID 134572215
[4-(3-ethoxy-3-oxoprop-1-enyl)phenyl] 4-[2-(2-prop-2-enoyloxyethoxy)ethoxy]cyclohexane-1-carboxylate
CID 77389674
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyphenyl] 4-(6-but-3-en-2-yloxyhexoxy)cyclohexane-1-carboxylate
CID 134412896
[4-[4-(6-prop-2-enoxyhexoxy)phenoxy]carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145403600
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
4-O-(2-chloro-4-heptoxyphenyl) 1-O-[2-chloro-4-(2-prop-2-enoyloxyethoxymethyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 23529941

Frequently Asked Questions

What is the IUPAC name of [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate?
The IUPAC name of [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate (CID 168747210) is [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate.
What is the SMILES notation for [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate?
The canonical SMILES for [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C#CC(=O)Oc2ccc(OC(=O)C3CCC(OCCCCCOCCOCCOC(=O)C=C)CC3)cn2)c(F)c1.
What is the InChIKey of [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate?
The InChIKey is QSIRINGZYQPABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62FNO12/c1-3-44(50)58-30-15-11-9-7-5-6-8-10-14-29-57-40-23-17-37(42(48)35-40)20-26-46(52)61-43-25-24-41(36-49-43)60-47(53)38-18-21-39(22-19-38)56-28-16-12-13-27-54-31-32-55-33-34-59-45(51)4-2/h3-4,17,23-25,35-36,38-39H,1-2,5-16,18-19,21-22,27-34H2.
What are the key properties of [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate?
[6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate has a molecular weight of 852.01 g/mol, XLogP of 8.21, 31 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[2-fluoro-4-(11-prop-2-enoyloxyundecoxy)phenyl]prop-2-ynoyloxy]-3-pyridinyl] 4-[5-[2-(2-prop-2-enoyloxyethoxy)ethoxy]pentoxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 168747210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).