(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate

C25H29F2NO3 — CID 14512170

IUPAC(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)c(F)c1F
InChIInChI=1S/C25H29F2NO3/c1-4-5-6-7-8-15-30-21-14-13-20(23(26)24(21)27)18-9-11-19(12-10-18)25(29)31-22(16-28)17(2)3/h9-14,17,22H,4-8,15H2,1-3H3
InChIKeyGWGHSXDTFJKOKU-UHFFFAOYSA-N
MW429.51 g/mol
LogP6.69
Rot. Bonds11

About (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate

(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate (PubChem CID 14512170) has the molecular formula C25H29F2NO3 and a molecular weight of 429.51 g/mol. Its IUPAC name is (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
PubChem CID14512170
Molecular FormulaC25H29F2NO3
Molecular Weight429.51 g/mol
Exact Mass429.21
IUPAC Name(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)c(F)c1F
InChIInChI=1S/C25H29F2NO3/c1-4-5-6-7-8-15-30-21-14-13-20(23(26)24(21)27)18-9-11-19(12-10-18)25(29)31-22(16-28)17(2)3/h9-14,17,22H,4-8,15H2,1-3H3
InChIKeyGWGHSXDTFJKOKU-UHFFFAOYSA-N
XLogP6.69
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 56.69
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-(3-fluoro-4-octoxyphenyl)benzoate
CID 77380178
1,1,1-trifluorooctan-2-yl 4-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]benzoate
CID 22079632
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
ethyl 4-[2,3-difluoro-4-(4-pentoxybutoxy)phenyl]benzoate
CID 23542849
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
[4-[(2R)-7-[dimethyl(trimethylsilyloxy)silyl]heptan-2-yl]oxycarbonylphenyl] 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 58679640
[4-(2,3-difluoro-4-octoxyphenyl)phenyl] 4-[(2S)-2-fluorooctoxy]benzoate
CID 67677840
1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
CID 14512162
3-(trifluoromethyl)nonyl 4-(4-ethoxy-2,3-difluorophenyl)benzoate
CID 139786480
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
1-[4-(4-dodecylphenyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 54557700
1-dodecoxy-4-[4-(4-dodecylphenyl)phenyl]-2,3-difluorobenzene
CID 54324637

Frequently Asked Questions

What is the IUPAC name of (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate?
The IUPAC name of (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate (CID 14512170) is (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate.
What is the SMILES notation for (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate?
The canonical SMILES for (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)OC(C#N)C(C)C)cc2)c(F)c1F.
What is the InChIKey of (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate?
The InChIKey is GWGHSXDTFJKOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO3/c1-4-5-6-7-8-15-30-21-14-13-20(23(26)24(21)27)18-9-11-19(12-10-18)25(29)31-22(16-28)17(2)3/h9-14,17,22H,4-8,15H2,1-3H3.
What are the key properties of (1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate?
(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate has a molecular weight of 429.51 g/mol, XLogP of 6.69, 11 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-(2,3-difluoro-4-heptoxyphenyl)benzoate is sourced from PubChem (CID 14512170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).