(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate

C27H23F4NO3 — CID 101203179

IUPAC(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)c(F)c1F
InChIInChI=1S/C27H23F4NO3/c1-2-3-4-5-6-15-34-26-24(30)22(28)21(23(29)25(26)31)18-9-11-19(12-10-18)27(33)35-20-13-7-17(16-32)8-14-20/h7-14H,2-6,15H2,1H3
InChIKeyGKMNOFXKLFCJBP-UHFFFAOYSA-N
MW485.48 g/mol
LogP7.35
Rot. Bonds10

About (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate

(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate (PubChem CID 101203179) has the molecular formula C27H23F4NO3 and a molecular weight of 485.48 g/mol. Its IUPAC name is (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
PubChem CID101203179
Molecular FormulaC27H23F4NO3
Molecular Weight485.48 g/mol
Exact Mass485.16
IUPAC Name(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)c(F)c1F
InChIInChI=1S/C27H23F4NO3/c1-2-3-4-5-6-15-34-26-24(30)22(28)21(23(29)25(26)31)18-9-11-19(12-10-18)27(33)35-20-13-7-17(16-32)8-14-20/h7-14H,2-6,15H2,1H3
InChIKeyGKMNOFXKLFCJBP-UHFFFAOYSA-N
XLogP7.35
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.48
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 4-(4-decoxy-2,3,5,6-tetrafluorophenyl)benzoate
CID 101206938
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
CID 59680539
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
(4-cyanophenyl) 4-(3-bromo-4-heptoxyphenyl)benzoate
CID 45033728
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate?
The IUPAC name of (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate (CID 101203179) is (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate is CCCCCCCOc1c(F)c(F)c(-c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)c(F)c1F.
What is the InChIKey of (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate?
The InChIKey is GKMNOFXKLFCJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F4NO3/c1-2-3-4-5-6-15-34-26-24(30)22(28)21(23(29)25(26)31)18-9-11-19(12-10-18)27(33)35-20-13-7-17(16-32)8-14-20/h7-14H,2-6,15H2,1H3.
What are the key properties of (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate?
(4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate has a molecular weight of 485.48 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 4-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)benzoate is sourced from PubChem (CID 101203179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).