[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

C66H78F2O10 — CID 102216477

IUPAC[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)c(F)c6)cc5)cc4c3)cc2)cc1F
InChIInChI=1S/C66H78F2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-73-61-41-33-52(47-59(61)67)65(71)75-55-35-29-50(30-36-55)63(69)77-57-39-27-49-28-40-58(46-54(49)45-57)78-64(70)51-31-37-56(38-32-51)76-66(72)53-34-42-62(60(68)48-53)74-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,45-48H,3-26,43-44H2,1-2H3
InChIKeyUHMBPNUKQRVKKQ-UHFFFAOYSA-N
MW1069.34 g/mol
LogP18.15
Rot. Bonds36

About [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate

[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (PubChem CID 102216477) has the molecular formula C66H78F2O10 and a molecular weight of 1069.34 g/mol. Its IUPAC name is [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.

Molecular Properties

Compound Name[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
PubChem CID102216477
Molecular FormulaC66H78F2O10
Molecular Weight1069.34 g/mol
Exact Mass1068.56
IUPAC Name[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
SMILESCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)c(F)c6)cc5)cc4c3)cc2)cc1F
InChIInChI=1S/C66H78F2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-73-61-41-33-52(47-59(61)67)65(71)75-55-35-29-50(30-36-55)63(69)77-57-39-27-49-28-40-58(46-54(49)45-57)78-64(70)51-31-37-56(38-32-51)76-66(72)53-34-42-62(60(68)48-53)74-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,45-48H,3-26,43-44H2,1-2H3
InChIKeyUHMBPNUKQRVKKQ-UHFFFAOYSA-N
XLogP18.15
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.34
LogP ≤ 518.15
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-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[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
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[4-[3-[4-(4-dodecoxy-3-fluorobenzoyl)oxybenzoyl]oxyphenyl]-3-fluorophenoxy]carbonylphenyl] 4-dodecoxy-3-fluorobenzoate
CID 102274779
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996

Frequently Asked Questions

What is the IUPAC name of [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The IUPAC name of [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate (CID 102216477) is [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate.
What is the SMILES notation for [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The canonical SMILES for [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is CCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc4ccc(OC(=O)c5ccc(OC(=O)c6ccc(OCCCCCCCCCCCCCC)c(F)c6)cc5)cc4c3)cc2)cc1F.
What is the InChIKey of [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
The InChIKey is UHMBPNUKQRVKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H78F2O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-43-73-61-41-33-52(47-59(61)67)65(71)75-55-35-29-50(30-36-55)63(69)77-57-39-27-49-28-40-58(46-54(49)45-57)78-64(70)51-31-37-56(38-32-51)76-66(72)53-34-42-62(60(68)48-53)74-44-26-24-22-20-18-16-14-12-10-8-6-4-2/h27-42,45-48H,3-26,43-44H2,1-2H3.
What are the key properties of [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate?
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate has a molecular weight of 1069.34 g/mol, XLogP of 18.15, 36 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate is sourced from PubChem (CID 102216477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).