(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate

C146H128F10N6O16 — CID 157432682

IUPAC(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(CCCCCCCCCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)c(F)c3)cc2F)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C37H30F4N2O4.2C37H32F2N2O4.C35H34F2O4/c1-43-35-18-15-28(22-34(35)41)47-37(45)30-17-12-25(20-33(30)40)10-8-6-4-2-3-5-7-9-24-11-16-29(32(39)19-24)36(44)46-27-14-13-26(23-42)31(38)21-27;1-41-29-15-19-31(20-16-29)45-37(43)33-22-14-27(24-35(33)39)10-8-6-4-2-3-5-7-9-26-13-21-32(34(38)23-26)36(42)44-30-17-11-28(25-40)12-18-30;1-41-35-22-21-32(24-34(35)39)45-37(43)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-26-11-15-28(16-12-26)36(42)44-31-20-19-30(25-40)33(38)23-31;36-30-18-22-32(23-19-30)40-34(38)28-14-10-26(11-15-28)8-6-4-2-1-3-5-7-9-27-12-16-29(17-13-27)35(39)41-33-24-20-31(37)21-25-33/h11-22H,2-10H2;2*11-24H,2-10H2;10-25H,1-9H2
InChIKeyBQSPQLULDCFJTR-UHFFFAOYSA-N
MW2412.64 g/mol
LogP37.22
Rot. Bonds56

About (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate

(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate (PubChem CID 157432682) has the molecular formula C146H128F10N6O16 and a molecular weight of 2412.64 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate
PubChem CID157432682
Molecular FormulaC146H128F10N6O16
Molecular Weight2412.64 g/mol
Exact Mass2410.92
IUPAC Name(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate
SMILESO=C(Oc1ccc(F)cc1)c1ccc(CCCCCCCCCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)c(F)c3)cc2F)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1
InChIInChI=1S/C37H30F4N2O4.2C37H32F2N2O4.C35H34F2O4/c1-43-35-18-15-28(22-34(35)41)47-37(45)30-17-12-25(20-33(30)40)10-8-6-4-2-3-5-7-9-24-11-16-29(32(39)19-24)36(44)46-27-14-13-26(23-42)31(38)21-27;1-41-29-15-19-31(20-16-29)45-37(43)33-22-14-27(24-35(33)39)10-8-6-4-2-3-5-7-9-26-13-21-32(34(38)23-26)36(42)44-30-17-11-28(25-40)12-18-30;1-41-35-22-21-32(24-34(35)39)45-37(43)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-26-11-15-28(16-12-26)36(42)44-31-20-19-30(25-40)33(38)23-31;36-30-18-22-32(23-19-30)40-34(38)28-14-10-26(11-15-28)8-6-4-2-1-3-5-7-9-27-12-16-29(17-13-27)35(39)41-33-24-20-31(37)21-25-33/h11-22H,2-10H2;2*11-24H,2-10H2;10-25H,1-9H2
InChIKeyBQSPQLULDCFJTR-UHFFFAOYSA-N
XLogP37.22
TPSA294.85 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds56
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002412.64
LogP ≤ 537.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate with MolForge

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Related Compounds

(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
CID 123648083
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
1-O-[4-(4-cyanobenzoyl)phenyl] 4-O-[4-(4-isocyanobenzoyl)oxyphenyl] butanedioate;(4-ethylphenyl) 4-(4-ethylbenzoyl)benzoate;(4-methylphenyl) 4-(4-heptylbenzoyl)benzoate
CID 91038486
(4-cyano-3-fluorophenyl) 2-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]benzoate
CID 15027248
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[4-(4-cyanophenyl)-3-fluorophenyl] 2-fluoro-4-[9-(3-fluoro-4-formylphenyl)nonyl]benzoate;4-(2-fluoro-4-methoxyphenyl)benzonitrile
CID 144847426
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate (CID 157432682) is (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate is O=C(Oc1ccc(F)cc1)c1ccc(CCCCCCCCCc2ccc(C(=O)Oc3ccc(F)cc3)cc2)cc1.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)c(F)c3)cc2F)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F.[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)cc4)c(F)c3)cc2F)cc1.
What is the InChIKey of (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate?
The InChIKey is BQSPQLULDCFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F4N2O4.2C37H32F2N2O4.C35H34F2O4/c1-43-35-18-15-28(22-34(35)41)47-37(45)30-17-12-25(20-33(30)40)10-8-6-4-2-3-5-7-9-24-11-16-29(32(39)19-24)36(44)46-27-14-13-26(23-42)31(38)21-27;1-41-29-15-19-31(20-16-29)45-37(43)33-22-14-27(24-35(33)39)10-8-6-4-2-3-5-7-9-26-13-21-32(34(38)23-26)36(42)44-30-17-11-28(25-40)12-18-30;1-41-35-22-21-32(24-34(35)39)45-37(43)29-17-13-27(14-18-29)10-8-6-4-2-3-5-7-9-26-11-15-28(16-12-26)36(42)44-31-20-19-30(25-40)33(38)23-31;36-30-18-22-32(23-19-30)40-34(38)28-14-10-26(11-15-28)8-6-4-2-1-3-5-7-9-27-12-16-29(17-13-27)35(39)41-33-24-20-31(37)21-25-33/h11-22H,2-10H2;2*11-24H,2-10H2;10-25H,1-9H2.
What are the key properties of (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate?
(4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate has a molecular weight of 2412.64 g/mol, XLogP of 37.22, 56 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 2-fluoro-4-[9-[3-fluoro-4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-cyanophenyl) 2-fluoro-4-[9-[3-fluoro-4-(4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate;(4-fluorophenyl) 4-[9-[4-(4-fluorophenoxy)carbonylphenyl]nonyl]benzoate is sourced from PubChem (CID 157432682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).