[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate

C71H71F2NO9 — CID 102084192

IUPAC[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c(OC(=O)c2cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)c2)c1
InChIInChI=1S/C71H71F2NO9/c1-2-3-4-5-6-11-44-79-65-40-41-68(71(76)82-64-38-28-58(29-39-64)53-18-16-52(51-74)17-19-53)69(50-65)83-70(75)59-47-66(80-45-14-9-7-12-42-77-62-34-24-56(25-35-62)54-20-30-60(72)31-21-54)49-67(48-59)81-46-15-10-8-13-43-78-63-36-26-57(27-37-63)55-22-32-61(73)33-23-55/h16-41,47-50H,2-15,42-46H2,1H3
InChIKeyMJNHNDGCCYHZAW-UHFFFAOYSA-N
MW1120.34 g/mol
LogP18.05
Rot. Bonds33

About [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate

[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate (PubChem CID 102084192) has the molecular formula C71H71F2NO9 and a molecular weight of 1120.34 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
PubChem CID102084192
Molecular FormulaC71H71F2NO9
Molecular Weight1120.34 g/mol
Exact Mass1119.51
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c(OC(=O)c2cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)c2)c1
InChIInChI=1S/C71H71F2NO9/c1-2-3-4-5-6-11-44-79-65-40-41-68(71(76)82-64-38-28-58(29-39-64)53-18-16-52(51-74)17-19-53)69(50-65)83-70(75)59-47-66(80-45-14-9-7-12-42-77-62-34-24-56(25-35-62)54-20-30-60(72)31-21-54)49-67(48-59)81-46-15-10-8-13-43-78-63-36-26-57(27-37-63)55-22-32-61(73)33-23-55/h16-41,47-50H,2-15,42-46H2,1H3
InChIKeyMJNHNDGCCYHZAW-UHFFFAOYSA-N
XLogP18.05
TPSA122.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001120.34
LogP ≤ 518.05
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-cyanophenoxy)carbonylphenyl] 4-decoxy-2-prop-2-enoxybenzoate
CID 101105816
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-octoxy-2-(6-prop-2-enoyloxyhexoxy)benzoate
CID 122365441
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
CID 69480300
CID 69480300
(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
CID 101203179
bis[4-(4-octadecoxyphenoxy)carbonylphenyl] 5-[5-[3,5-bis[[4-(4-octadecoxyphenoxy)carbonylphenoxy]carbonyl]phenoxy]pentoxy]benzene-1,3-dicarboxylate
CID 102582607
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate (CID 102084192) is [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c(OC(=O)c2cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)cc(OCCCCCCOc3ccc(-c4ccc(F)cc4)cc3)c2)c1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate?
The InChIKey is MJNHNDGCCYHZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H71F2NO9/c1-2-3-4-5-6-11-44-79-65-40-41-68(71(76)82-64-38-28-58(29-39-64)53-18-16-52(51-74)17-19-53)69(50-65)83-70(75)59-47-66(80-45-14-9-7-12-42-77-62-34-24-56(25-35-62)54-20-30-60(72)31-21-54)49-67(48-59)81-46-15-10-8-13-43-78-63-36-26-57(27-37-63)55-22-32-61(73)33-23-55/h16-41,47-50H,2-15,42-46H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate?
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate has a molecular weight of 1120.34 g/mol, XLogP of 18.05, 33 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate is sourced from PubChem (CID 102084192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).