[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate

C64H73FO10 — CID 102018098

IUPAC[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)cc6)cc5)cc4F)c3)cc2)cc1
InChIInChI=1S/C64H73FO10/c1-3-5-7-9-11-13-15-17-19-21-44-70-53-34-26-48(27-35-53)61(66)72-55-38-30-50(31-39-55)63(68)74-57-25-23-24-52(46-57)59-43-42-58(47-60(59)65)75-64(69)51-32-40-56(41-33-51)73-62(67)49-28-36-54(37-29-49)71-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-47H,3-22,44-45H2,1-2H3
InChIKeyJTWLEVCCETUZGN-UHFFFAOYSA-N
MW1021.28 g/mol
LogP16.97
Rot. Bonds33

About [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate

[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate (PubChem CID 102018098) has the molecular formula C64H73FO10 and a molecular weight of 1021.28 g/mol. Its IUPAC name is [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
PubChem CID102018098
Molecular FormulaC64H73FO10
Molecular Weight1021.28 g/mol
Exact Mass1020.52
IUPAC Name[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)cc6)cc5)cc4F)c3)cc2)cc1
InChIInChI=1S/C64H73FO10/c1-3-5-7-9-11-13-15-17-19-21-44-70-53-34-26-48(27-35-53)61(66)72-55-38-30-50(31-39-55)63(68)74-57-25-23-24-52(46-57)59-43-42-58(47-60(59)65)75-64(69)51-32-40-56(41-33-51)73-62(67)49-28-36-54(37-29-49)71-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-47H,3-22,44-45H2,1-2H3
InChIKeyJTWLEVCCETUZGN-UHFFFAOYSA-N
XLogP16.97
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.28
LogP ≤ 516.97
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-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980
[4-[3-[4-(4-dodecoxyphenyl)benzoyl]oxyphenyl]phenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102441735
[4-[3-[4-[4-[5-[4-[4-[3-[4-(4-octadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]pentoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-octadecoxybenzoate
CID 102574900
[4-[3-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102071974
[3-[4-(4-undecoxyphenyl)benzoyl]oxyphenyl] 4-(4-undecoxyphenyl)benzoate
CID 132510534
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-[3-[4-[4-[5-oxo-5-(2,3,4,5,6-pentafluorophenoxy)pentoxy]benzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-dodecoxybenzoate
CID 102352497
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate (CID 102018098) is [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3cccc(-c4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCC)cc6)cc5)cc4F)c3)cc2)cc1.
What is the InChIKey of [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is JTWLEVCCETUZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H73FO10/c1-3-5-7-9-11-13-15-17-19-21-44-70-53-34-26-48(27-35-53)61(66)72-55-38-30-50(31-39-55)63(68)74-57-25-23-24-52(46-57)59-43-42-58(47-60(59)65)75-64(69)51-32-40-56(41-33-51)73-62(67)49-28-36-54(37-29-49)71-45-22-20-18-16-14-12-10-8-6-4-2/h23-43,46-47H,3-22,44-45H2,1-2H3.
What are the key properties of [4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate?
[4-[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 1021.28 g/mol, XLogP of 16.97, 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-dodecoxybenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 102018098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).