(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate

C37H32F2N2O4 — CID 123648083

IUPAC(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
SMILES[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C37H32F2N2O4/c1-41-35-22-21-32(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/h11-24H,2-10H2
InChIKeyIHBWFNPWXCDMHU-UHFFFAOYSA-N
MW606.67 g/mol
LogP9.34
Rot. Bonds14

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

(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate (PubChem CID 123648083) has the molecular formula C37H32F2N2O4 and a molecular weight of 606.67 g/mol. Its IUPAC name is (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate.

Molecular Properties

Compound Name(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
PubChem CID123648083
Molecular FormulaC37H32F2N2O4
Molecular Weight606.67 g/mol
Exact Mass606.23
IUPAC Name(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate
SMILES[C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F
InChIInChI=1S/C37H32F2N2O4/c1-41-35-22-21-32(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/h11-24H,2-10H2
InChIKeyIHBWFNPWXCDMHU-UHFFFAOYSA-N
XLogP9.34
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(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
(4-cyano-3-fluorophenyl) 4-(4,4-difluorobut-3-enyl)benzoate
CID 145124635
(4-cyano-3-fluorophenyl) 4-(trifluoromethoxymethyl)benzoate
CID 139813233
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
CID 54348314
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
CID 58203209
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyano-3-fluorophenyl) (5-dodecyl-2-pyridinyl) carbonate
CID 70435629
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
(3,4,5-trifluorophenyl) 4-[9-[4-(3,5-difluoro-4-phosphanylphenoxy)carbonylphenyl]nonyl]benzoate
CID 130443680

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate?
The IUPAC name of (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate (CID 123648083) is (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate.
What is the SMILES notation for (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate?
The canonical SMILES for (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate is [C-]#[N+]c1ccc(OC(=O)c2ccc(CCCCCCCCCc3ccc(C(=O)Oc4ccc(C#N)c(F)c4)cc3)cc2)cc1F.
What is the InChIKey of (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate?
The InChIKey is IHBWFNPWXCDMHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N2O4/c1-41-35-22-21-32(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/h11-24H,2-10H2.
What are the key properties of (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate?
(4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate has a molecular weight of 606.67 g/mol, XLogP of 9.34, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3-fluorophenyl) 4-[9-[4-(3-fluoro-4-isocyanophenoxy)carbonylphenyl]nonyl]benzoate is sourced from PubChem (CID 123648083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).