1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate

C23H25F2NO3 — CID 14512162

IUPAC1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C#N)c(F)c2F)cc1
InChIInChI=1S/C23H25F2NO3/c1-3-4-5-6-7-14-28-18-10-8-17(9-11-18)19-12-13-20(22(25)21(19)24)23(27)29-16(2)15-26/h8-13,16H,3-7,14H2,1-2H3
InChIKeyBPTQPVSBSUVOHN-UHFFFAOYSA-N
MW401.45 g/mol
LogP6.05
Rot. Bonds10

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

1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate (PubChem CID 14512162) has the molecular formula C23H25F2NO3 and a molecular weight of 401.45 g/mol. Its IUPAC name is 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate.

Molecular Properties

Compound Name1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
PubChem CID14512162
Molecular FormulaC23H25F2NO3
Molecular Weight401.45 g/mol
Exact Mass401.18
IUPAC Name1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate
SMILESCCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C#N)c(F)c2F)cc1
InChIInChI=1S/C23H25F2NO3/c1-3-4-5-6-7-14-28-18-10-8-17(9-11-18)19-12-13-20(22(25)21(19)24)23(27)29-16(2)15-26/h8-13,16H,3-7,14H2,1-2H3
InChIKeyBPTQPVSBSUVOHN-UHFFFAOYSA-N
XLogP6.05
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.45
LogP ≤ 56.05
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-(4-ethoxyphenyl)-2,3-difluoro-4-[4-(4-heptoxyphenyl)phenyl]benzene
CID 19107879
2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
CID 14548499
3-(trifluoromethyl)nonyl 4-(4-ethoxyphenyl)-2,3-difluorobenzoate
CID 139786508
3-(trifluoromethyl)nonyl 2,3-difluoro-4-(4-propoxyphenyl)benzoate
CID 139786476
2,3-difluoro-1-[4-(4-heptoxyphenyl)phenyl]-4-(4-propoxyphenyl)benzene
CID 19107947
4-(4-decoxyphenyl)-2,3-difluorophenol
CID 19430954
1-(4-ethylphenyl)-2,3-difluoro-4-(4-pentoxyphenyl)benzene
CID 162480776
(1-cyano-2-methylpropyl) 4-(2,3-difluoro-4-heptoxyphenyl)benzoate
CID 14512170
2,3-difluoro-1-(4-hexoxyphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388550
(4-hexoxyphenyl) 4-(2,3-difluoro-4-pentoxyphenyl)benzoate
CID 19771459
1-(4-decoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene;2,3-difluoro-1-(4-nonoxyphenyl)-4-(4-pentylphenyl)benzene;1-(4-dodecoxyphenyl)-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 88626083
[2,3-difluoro-4-(4-hexoxyphenyl)phenyl] 1,1,1-trifluoroheptan-2-yl carbonate
CID 88597293

Frequently Asked Questions

What is the IUPAC name of 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate?
The IUPAC name of 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate (CID 14512162) is 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate.
What is the SMILES notation for 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate?
The canonical SMILES for 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate is CCCCCCCOc1ccc(-c2ccc(C(=O)OC(C)C#N)c(F)c2F)cc1.
What is the InChIKey of 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate?
The InChIKey is BPTQPVSBSUVOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO3/c1-3-4-5-6-7-14-28-18-10-8-17(9-11-18)19-12-13-20(22(25)21(19)24)23(27)29-16(2)15-26/h8-13,16H,3-7,14H2,1-2H3.
What are the key properties of 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate?
1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate has a molecular weight of 401.45 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyanoethyl 2,3-difluoro-4-(4-heptoxyphenyl)benzoate is sourced from PubChem (CID 14512162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).