(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

C26H32FNO3 — CID 77380178

IUPAC(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)cc1F
InChIInChI=1S/C26H32FNO3/c1-4-5-6-7-8-9-16-30-24-15-14-22(17-23(24)27)20-10-12-21(13-11-20)26(29)31-25(18-28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3
InChIKeySTKHCLDLMLZNST-UHFFFAOYSA-N
MW425.54 g/mol
LogP6.94
Rot. Bonds12

About (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (PubChem CID 77380178) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
PubChem CID77380178
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)cc1F
InChIInChI=1S/C26H32FNO3/c1-4-5-6-7-8-9-16-30-24-15-14-22(17-23(24)27)20-10-12-21(13-11-20)26(29)31-25(18-28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3
InChIKeySTKHCLDLMLZNST-UHFFFAOYSA-N
XLogP6.94
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
CID 14512170
[(2S)-octan-2-yl] 4-[4-[(3-fluoro-4-heptoxyphenyl)diazenyl]phenyl]benzoate
CID 139745365
4-(3-fluoro-4-hexoxyphenyl)benzoic acid
CID 54340941
4-(3-fluoro-4-heptoxyphenyl)benzoic acid
CID 54109245
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The IUPAC name of (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (CID 77380178) is (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.
What is the SMILES notation for (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The canonical SMILES for (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)cc1F.
What is the InChIKey of (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The InChIKey is STKHCLDLMLZNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-4-5-6-7-8-9-16-30-24-15-14-22(17-23(24)27)20-10-12-21(13-11-20)26(29)31-25(18-28)19(2)3/h10-15,17,19,25H,4-9,16H2,1-3H3.
What are the key properties of (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
(1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate has a molecular weight of 425.54 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyano-2-methylpropyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 77380178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).