[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate

C63H65F9O10 — CID 102485244

IUPAC[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C63H65F9O10/c1-3-4-5-6-7-8-9-11-14-17-40-77-49-29-20-45(21-30-49)56(73)79-51-33-24-47(25-34-51)58(75)81-53-37-19-44-28-38-55(43(2)54(44)42-53)82-59(76)48-26-35-52(36-27-48)80-57(74)46-22-31-50(32-23-46)78-41-18-15-12-10-13-16-39-60(64,65)61(66,67)62(68,69)63(70,71)72/h19-38,42H,3-18,39-41H2,1-2H3
InChIKeyFGWBYBVTDYLEFK-UHFFFAOYSA-N
MW1153.18 g/mol
LogP17.90
Rot. Bonds32

About [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate

[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate (PubChem CID 102485244) has the molecular formula C63H65F9O10 and a molecular weight of 1153.18 g/mol. Its IUPAC name is [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
PubChem CID102485244
Molecular FormulaC63H65F9O10
Molecular Weight1153.18 g/mol
Exact Mass1152.44
IUPAC Name[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc6)cc5)c(C)c4c3)cc2)cc1
InChIInChI=1S/C63H65F9O10/c1-3-4-5-6-7-8-9-11-14-17-40-77-49-29-20-45(21-30-49)56(73)79-51-33-24-47(25-34-51)58(75)81-53-37-19-44-28-38-55(43(2)54(44)42-53)82-59(76)48-26-35-52(36-27-48)80-57(74)46-22-31-50(32-23-46)78-41-18-15-12-10-13-16-39-60(64,65)61(66,67)62(68,69)63(70,71)72/h19-38,42H,3-18,39-41H2,1-2H3
InChIKeyFGWBYBVTDYLEFK-UHFFFAOYSA-N
XLogP17.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.18
LogP ≤ 517.90
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-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate with MolForge

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Related Compounds

[4-[7-[4-(4-decoxybenzoyl)oxybenzoyl]oxy-8-methylnaphthalen-2-yl]oxycarbonylphenyl] 4-decoxybenzoate
CID 101381977
[4-(4-tetradecoxybenzoyl)oxyphenyl] 8-methyl-7-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472465
[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
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102124974
[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 101148784
[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
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenyl] 4-octoxybenzoate
CID 102345268
octyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)benzoate
CID 100925120
[4-(4-undecoxybenzoyl)oxyphenyl] 8-chloro-7-[4-(4-undecoxybenzoyl)oxybenzoyl]oxynaphthalene-2-carboxylate
CID 101472464
[4-[4-[(2S)-1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1-oxopropan-2-yl]oxyphenoxy]carbonylphenyl] 4-pentoxybenzoate
CID 102345272
(4-methoxyphenyl) 4-hexadecoxybenzoate
CID 4038467

Frequently Asked Questions

What is the IUPAC name of [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate (CID 102485244) is [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc6)cc5)c(C)c4c3)cc2)cc1.
What is the InChIKey of [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is FGWBYBVTDYLEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65F9O10/c1-3-4-5-6-7-8-9-11-14-17-40-77-49-29-20-45(21-30-49)56(73)79-51-33-24-47(25-34-51)58(75)81-53-37-19-44-28-38-55(43(2)54(44)42-53)82-59(76)48-26-35-52(36-27-48)80-57(74)46-22-31-50(32-23-46)78-41-18-15-12-10-13-16-39-60(64,65)61(66,67)62(68,69)63(70,71)72/h19-38,42H,3-18,39-41H2,1-2H3.
What are the key properties of [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate?
[4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 1153.18 g/mol, XLogP of 17.90, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[8-methyl-7-[4-[4-(9,9,10,10,11,11,12,12,12-nonafluorododecoxy)benzoyl]oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102485244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).