2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate

C132H153F7O25S2 — CID 87413287

IUPAC2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
SMILESCC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1
InChIInChI=1S/C132H153F7O25S2/c1-125(2,88-31-16-11-17-32-88)159-115(140)77-154-110-46-26-41-105-100(110)72-59-83(120(105)145)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(139,150)151)96(68-55-84-60-73-101-106(121(84)146)42-27-47-111(101)155-78-116(141)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)148)44-29-49-113(103)157-80-118(143)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)149)45-30-50-114(104)158-81-119(144)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)147)43-28-48-112(102)156-79-117(142)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,145-149H,11-25,31-40,53-58,66-71,77-81H2,1-10H3
InChIKeyQSAUHIIKTLDJSM-UHFFFAOYSA-N
MW2336.77 g/mol
LogP28.93
Rot. Bonds49

About 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate

2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate (PubChem CID 87413287) has the molecular formula C132H153F7O25S2 and a molecular weight of 2336.77 g/mol. Its IUPAC name is 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate.

Molecular Properties

Compound Name2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
PubChem CID87413287
Molecular FormulaC132H153F7O25S2
Molecular Weight2336.77 g/mol
Exact Mass2335.00
IUPAC Name2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate
SMILESCC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1
InChIInChI=1S/C132H153F7O25S2/c1-125(2,88-31-16-11-17-32-88)159-115(140)77-154-110-46-26-41-105-100(110)72-59-83(120(105)145)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(139,150)151)96(68-55-84-60-73-101-106(121(84)146)42-27-47-111(101)155-78-116(141)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)148)44-29-49-113(103)157-80-118(143)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)149)45-30-50-114(104)158-81-119(144)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)147)43-28-48-112(102)156-79-117(142)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,145-149H,11-25,31-40,53-58,66-71,77-81H2,1-10H3
InChIKeyQSAUHIIKTLDJSM-UHFFFAOYSA-N
XLogP28.93
TPSA356.31 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds49
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002336.77
LogP ≤ 528.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate?
The IUPAC name of 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate (CID 87413287) is 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate.
What is the SMILES notation for 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate?
The canonical SMILES for 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate is CC(C)(OC(=O)COc1cccc2c(O)c(CCc3c(CCc4ccc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)F)cc4)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c(CCc4ccc5c(OCC(=O)OC(C)(C)C6CCCCC6)cccc5c4O)c3CCc3ccc4c(OCC(=O)OC(C)(C)C5CCCCC5)cccc4c3O)ccc12)C1CCCCC1.
What is the InChIKey of 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate?
The InChIKey is QSAUHIIKTLDJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H153F7O25S2/c1-125(2,88-31-16-11-17-32-88)159-115(140)77-154-110-46-26-41-105-100(110)72-59-83(120(105)145)54-67-95-94(66-53-82-51-64-93(65-52-82)164-166(152,153)132(137,138)130(133,134)131(135,136)165(139,150)151)96(68-55-84-60-73-101-106(121(84)146)42-27-47-111(101)155-78-116(141)160-126(3,4)89-33-18-12-19-34-89)98(70-57-86-62-75-103-108(123(86)148)44-29-49-113(103)157-80-118(143)162-128(7,8)91-37-22-14-23-38-91)99(71-58-87-63-76-104-109(124(87)149)45-30-50-114(104)158-81-119(144)163-129(9,10)92-39-24-15-25-40-92)97(95)69-56-85-61-74-102-107(122(85)147)43-28-48-112(102)156-79-117(142)161-127(5,6)90-35-20-13-21-36-90/h26-30,41-52,59-65,72-76,88-92,145-149H,11-25,31-40,53-58,66-71,77-81H2,1-10H3.
What are the key properties of 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate?
2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate has a molecular weight of 2336.77 g/mol, XLogP of 28.93, 49 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylpropan-2-yl 2-[5-hydroxy-6-[2-[2,3,4,5-tetrakis[2-[5-[2-(2-cyclohexylpropan-2-yloxy)-2-oxoethoxy]-1-hydroxynaphthalen-2-yl]ethyl]-6-[2-[4-(1,1,2,2,3,3-hexafluoro-3-fluorosulfonylpropyl)sulfonyloxyphenyl]ethyl]phenyl]ethyl]naphthalen-1-yl]oxyacetate is sourced from PubChem (CID 87413287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).