[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate

C64H71F3O10 — CID 102274779

IUPAC[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)c(F)c6)cc5)cc4F)c3)cc2)cc1F
InChIInChI=1S/C64H71F3O10/c1-3-5-7-9-11-13-15-17-19-21-40-72-59-38-30-49(43-57(59)66)63(70)74-51-32-26-46(27-33-51)61(68)76-53-25-23-24-48(42-53)55-37-36-54(45-56(55)65)77-62(69)47-28-34-52(35-29-47)75-64(71)50-31-39-60(58(67)44-50)73-41-22-20-18-16-14-12-10-8-6-4-2/h23-39,42-45H,3-22,40-41H2,1-2H3
InChIKeyJYOKHWRFMKVTPC-UHFFFAOYSA-N
MW1057.26 g/mol
LogP17.25
Rot. Bonds33

About [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate

[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate (PubChem CID 102274779) has the molecular formula C64H71F3O10 and a molecular weight of 1057.26 g/mol. Its IUPAC name is [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
PubChem CID102274779
Molecular FormulaC64H71F3O10
Molecular Weight1057.26 g/mol
Exact Mass1056.50
IUPAC Name[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)c(F)c6)cc5)cc4F)c3)cc2)cc1F
InChIInChI=1S/C64H71F3O10/c1-3-5-7-9-11-13-15-17-19-21-40-72-59-38-30-49(43-57(59)66)63(70)74-51-32-26-46(27-33-51)61(68)76-53-25-23-24-48(42-53)55-37-36-54(45-56(55)65)77-62(69)47-28-34-52(35-29-47)75-64(71)50-31-39-60(58(67)44-50)73-41-22-20-18-16-14-12-10-8-6-4-2/h23-39,42-45H,3-22,40-41H2,1-2H3
InChIKeyJYOKHWRFMKVTPC-UHFFFAOYSA-N
XLogP17.25
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001057.26
LogP ≤ 517.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102018098
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate?
The IUPAC name of [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate (CID 102274779) is [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate.
What is the SMILES notation for [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate?
The canonical SMILES for [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)c(F)c6)cc5)cc4F)c3)cc2)cc1F.
What is the InChIKey of [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate?
The InChIKey is JYOKHWRFMKVTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H71F3O10/c1-3-5-7-9-11-13-15-17-19-21-40-72-59-38-30-49(43-57(59)66)63(70)74-51-32-26-46(27-33-51)61(68)76-53-25-23-24-48(42-53)55-37-36-54(45-56(55)65)77-62(69)47-28-34-52(35-29-47)75-64(71)50-31-39-60(58(67)44-50)73-41-22-20-18-16-14-12-10-8-6-4-2/h23-39,42-45H,3-22,40-41H2,1-2H3.
What are the key properties of [4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate?
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate has a molecular weight of 1057.26 g/mol, XLogP of 17.25, 33 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-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate is sourced from PubChem (CID 102274779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).