bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C107H138F4O8 — CID 101035151

IUPACbis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)c(F)c3)c(CCCCCCCCCCCOC(=O)[C@@H]3C4C=CC(C4)[C@H]3C(=O)OCCCCCCCCCCCc3cc(C#Cc4ccc(OCCCCCCCC)c(F)c4)ccc3C#Cc3ccc(OCCCCCCCC)c(F)c3)c2)cc1F
InChIInChI=1S/C107H138F4O8/c1-5-9-13-17-33-41-71-114-100-67-57-86(79-96(100)108)51-49-84-53-61-90(63-55-88-59-69-102(98(110)81-88)116-73-43-35-19-15-11-7-3)92(77-84)47-39-31-27-23-21-25-29-37-45-75-118-106(112)104-94-65-66-95(83-94)105(104)107(113)119-76-46-38-30-26-22-24-28-32-40-48-93-78-85(50-52-87-58-68-101(97(109)80-87)115-72-42-34-18-14-10-6-2)54-62-91(93)64-56-89-60-70-103(99(111)82-89)117-74-44-36-20-16-12-8-4/h53-54,57-62,65-70,77-82,94-95,104-105H,5-48,71-76,83H2,1-4H3/t94?,95?,104-,105-/m1/s1
InChIKeyOPWNSQNRIGDCJJ-DKGTZPGDSA-N
MW1628.27 g/mol
LogP28.13
Rot. Bonds58

About bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 101035151) has the molecular formula C107H138F4O8 and a molecular weight of 1628.27 g/mol. Its IUPAC name is bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namebis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID101035151
Molecular FormulaC107H138F4O8
Molecular Weight1628.27 g/mol
Exact Mass1627.03
IUPAC Namebis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)c(F)c3)c(CCCCCCCCCCCOC(=O)[C@@H]3C4C=CC(C4)[C@H]3C(=O)OCCCCCCCCCCCc3cc(C#Cc4ccc(OCCCCCCCC)c(F)c4)ccc3C#Cc3ccc(OCCCCCCCC)c(F)c3)c2)cc1F
InChIInChI=1S/C107H138F4O8/c1-5-9-13-17-33-41-71-114-100-67-57-86(79-96(100)108)51-49-84-53-61-90(63-55-88-59-69-102(98(110)81-88)116-73-43-35-19-15-11-7-3)92(77-84)47-39-31-27-23-21-25-29-37-45-75-118-106(112)104-94-65-66-95(83-94)105(104)107(113)119-76-46-38-30-26-22-24-28-32-40-48-93-78-85(50-52-87-58-68-101(97(109)80-87)115-72-42-34-18-14-10-6-2)54-62-91(93)64-56-89-60-70-103(99(111)82-89)117-74-44-36-20-16-12-8-4/h53-54,57-62,65-70,77-82,94-95,104-105H,5-48,71-76,83H2,1-4H3/t94?,95?,104-,105-/m1/s1
InChIKeyOPWNSQNRIGDCJJ-DKGTZPGDSA-N
XLogP28.13
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001628.27
LogP ≤ 528.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate with MolForge

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Related Compounds

1,4-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]-2-fluorobenzene
CID 59638869
1-dodecoxy-2-fluoro-4-(2-phenylethynyl)benzene
CID 59861149
2,5-bis[2-(4-dodecoxy-3-fluorophenyl)ethynyl]pyrimidine
CID 59638879
heptadecyl 3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59913011
6-[2-(2,5-difluoro-4-hexoxyphenyl)ethynyl]naphthalene-2-carboxylic acid
CID 176587016
dihexyl bicyclo[2.2.2]oct-5-ene-2,3-dicarboxylate
CID 171777447
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
3-fluoro-4-nonoxybenzonitrile
CID 107670423
3-fluoro-4-octoxybenzoic acid;hydrochloride
CID 70117838
4-[4-[3-(4-dodecoxy-3-fluorophenyl)prop-2-ynoyloxy]phenyl]benzoic acid
CID 54468783
[2-fluoro-4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]phenyl] 4-decoxy-3-fluorobenzoate
CID 102518916
cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
CID 91005159

Frequently Asked Questions

What is the IUPAC name of bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 101035151) is bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCCCCCOc1ccc(C#Cc2ccc(C#Cc3ccc(OCCCCCCCC)c(F)c3)c(CCCCCCCCCCCOC(=O)[C@@H]3C4C=CC(C4)[C@H]3C(=O)OCCCCCCCCCCCc3cc(C#Cc4ccc(OCCCCCCCC)c(F)c4)ccc3C#Cc3ccc(OCCCCCCCC)c(F)c3)c2)cc1F.
What is the InChIKey of bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is OPWNSQNRIGDCJJ-DKGTZPGDSA-N. The full InChI is InChI=1S/C107H138F4O8/c1-5-9-13-17-33-41-71-114-100-67-57-86(79-96(100)108)51-49-84-53-61-90(63-55-88-59-69-102(98(110)81-88)116-73-43-35-19-15-11-7-3)92(77-84)47-39-31-27-23-21-25-29-37-45-75-118-106(112)104-94-65-66-95(83-94)105(104)107(113)119-76-46-38-30-26-22-24-28-32-40-48-93-78-85(50-52-87-58-68-101(97(109)80-87)115-72-42-34-18-14-10-6-2)54-62-91(93)64-56-89-60-70-103(99(111)82-89)117-74-44-36-20-16-12-8-4/h53-54,57-62,65-70,77-82,94-95,104-105H,5-48,71-76,83H2,1-4H3/t94?,95?,104-,105-/m1/s1.
What are the key properties of bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 1628.27 g/mol, XLogP of 28.13, 58 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[11-[2,5-bis[2-(3-fluoro-4-octoxyphenyl)ethynyl]phenyl]undecyl] (2R,3R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101035151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).