[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate

C28H25F2NO4 — CID 23052017

IUPAC[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H25F2NO4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)27(32)34-23-15-12-21(13-16-23)28(33)35-24-17-14-22(18-31)25(29)26(24)30/h8-17H,2-7H2,1H3
InChIKeyFKEWFSLBSVGTCV-UHFFFAOYSA-N
MW477.51 g/mol
LogP6.79
Rot. Bonds10

About [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate

[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate (PubChem CID 23052017) has the molecular formula C28H25F2NO4 and a molecular weight of 477.51 g/mol. Its IUPAC name is [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
PubChem CID23052017
Molecular FormulaC28H25F2NO4
Molecular Weight477.51 g/mol
Exact Mass477.18
IUPAC Name[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1
InChIInChI=1S/C28H25F2NO4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)27(32)34-23-15-12-21(13-16-23)28(33)35-24-17-14-22(18-31)25(29)26(24)30/h8-17H,2-7H2,1H3
InChIKeyFKEWFSLBSVGTCV-UHFFFAOYSA-N
XLogP6.79
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
(4-cyano-2,3-difluorophenyl) 4-acetyloxybenzoate
CID 23052093
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-hexylphenyl) 4-(4-cyanobenzoyl)oxy-3-methoxybenzoate
CID 71410617
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
(2-cyanophenyl) 4-heptylbenzoate
CID 70614006
(4-cyano-2,3-difluorophenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 23052125

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate?
The IUPAC name of [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate (CID 23052017) is [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate?
The canonical SMILES for [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)c(F)c3F)cc2)cc1.
What is the InChIKey of [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate?
The InChIKey is FKEWFSLBSVGTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)27(32)34-23-15-12-21(13-16-23)28(33)35-24-17-14-22(18-31)25(29)26(24)30/h8-17H,2-7H2,1H3.
What are the key properties of [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate?
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate has a molecular weight of 477.51 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate is sourced from PubChem (CID 23052017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).