[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate

C60H48F18O10 — CID 101018205

IUPAC[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate
SMILESO=C(Oc1ccc(C(=O)Oc2ccc(-c3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)cc4)c3)cc2)cc1)c1ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C60H48F18O10/c61-53(62,55(65,66)57(69,70)59(73,74)75)32-5-1-3-7-34-83-43-22-14-38(15-23-43)49(79)86-46-28-18-40(19-29-46)51(81)85-45-26-12-37(13-27-45)42-10-9-11-48(36-42)88-52(82)41-20-30-47(31-21-41)87-50(80)39-16-24-44(25-17-39)84-35-8-4-2-6-33-54(63,64)56(67,68)58(71,72)60(76,77)78/h9-31,36H,1-8,32-35H2
InChIKeyDFNLLGKSXBFJOQ-UHFFFAOYSA-N
MW1271.00 g/mol
LogP17.83
Rot. Bonds29

About [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate

[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate (PubChem CID 101018205) has the molecular formula C60H48F18O10 and a molecular weight of 1271.00 g/mol. Its IUPAC name is [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate
PubChem CID101018205
Molecular FormulaC60H48F18O10
Molecular Weight1271.00 g/mol
Exact Mass1270.30
IUPAC Name[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate
SMILESO=C(Oc1ccc(C(=O)Oc2ccc(-c3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)cc4)c3)cc2)cc1)c1ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C60H48F18O10/c61-53(62,55(65,66)57(69,70)59(73,74)75)32-5-1-3-7-34-83-43-22-14-38(15-23-43)49(79)86-46-28-18-40(19-29-46)51(81)85-45-26-12-37(13-27-45)42-10-9-11-48(36-42)88-52(82)41-20-30-47(31-21-41)87-50(80)39-16-24-44(25-17-39)84-35-8-4-2-6-33-54(63,64)56(67,68)58(71,72)60(76,77)78/h9-31,36H,1-8,32-35H2
InChIKeyDFNLLGKSXBFJOQ-UHFFFAOYSA-N
XLogP17.83
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001271.00
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate with MolForge

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Related Compounds

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[2-methyl-3-[4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoyl]oxyphenyl] 4-(6,6,7,7,8,8,9,9,9-nonafluorononoxy)benzoate
CID 101167982
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
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[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
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[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
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3-[4-(4-dodecoxybenzoyl)oxyphenyl]benzoic acid
CID 19881866
[4-[(2S)-nonan-2-yl]oxycarbonylphenyl] 4-[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)phenyl]benzoate
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[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102352497
[3-[4-(4-dec-9-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-dec-9-enoxyphenyl)benzoate
CID 101351837
[3-[4-(4-undec-10-enoxyphenyl)benzoyl]oxyphenyl] 4-(4-undec-10-enoxyphenyl)benzoate
CID 101351833
[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]phenyl] 4-[6-[3-[2-[2-[2-[2-[2-[2-[2-[3-[6-[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenoxy]hexoxy]propyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]ethyl-dimethylsilyl]propoxy]hexoxy]benzoate
CID 101417844

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate?
The IUPAC name of [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate (CID 101018205) is [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate.
What is the SMILES notation for [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate?
The canonical SMILES for [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate is O=C(Oc1ccc(C(=O)Oc2ccc(-c3cccc(OC(=O)c4ccc(OC(=O)c5ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc5)cc4)c3)cc2)cc1)c1ccc(OCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate?
The InChIKey is DFNLLGKSXBFJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48F18O10/c61-53(62,55(65,66)57(69,70)59(73,74)75)32-5-1-3-7-34-83-43-22-14-38(15-23-43)49(79)86-46-28-18-40(19-29-46)51(81)85-45-26-12-37(13-27-45)42-10-9-11-48(36-42)88-52(82)41-20-30-47(31-21-41)87-50(80)39-16-24-44(25-17-39)84-35-8-4-2-6-33-54(63,64)56(67,68)58(71,72)60(76,77)78/h9-31,36H,1-8,32-35H2.
What are the key properties of [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate?
[4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate has a molecular weight of 1271.00 g/mol, XLogP of 17.83, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-[4-[4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoyl]oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-(7,7,8,8,9,9,10,10,10-nonafluorodecoxy)benzoate is sourced from PubChem (CID 101018205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).