[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate

C33H36FNO5 — CID 59680539

IUPAC[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)cc1
InChIInChI=1S/C33H36FNO5/c1-2-3-4-5-6-7-8-9-10-11-22-38-28-17-13-26(14-18-28)32(36)39-29-19-15-27(16-20-29)33(37)40-31-21-12-25(24-35)23-30(31)34/h12-21,23H,2-11,22H2,1H3
InChIKeyAQLVZXXQGQEAEX-UHFFFAOYSA-N
MW545.65 g/mol
LogP8.44
Rot. Bonds16

About [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate

[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate (PubChem CID 59680539) has the molecular formula C33H36FNO5 and a molecular weight of 545.65 g/mol. Its IUPAC name is [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate.

Molecular Properties

Compound Name[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
PubChem CID59680539
Molecular FormulaC33H36FNO5
Molecular Weight545.65 g/mol
Exact Mass545.26
IUPAC Name[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)cc1
InChIInChI=1S/C33H36FNO5/c1-2-3-4-5-6-7-8-9-10-11-22-38-28-17-13-26(14-18-28)32(36)39-29-19-15-27(16-20-29)33(37)40-31-21-12-25(24-35)23-30(31)34/h12-21,23H,2-11,22H2,1H3
InChIKeyAQLVZXXQGQEAEX-UHFFFAOYSA-N
XLogP8.44
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
bis[2-fluoro-4-(4-octadecoxyphenoxy)carbonylphenyl] 5-methoxybenzene-1,3-dicarboxylate
CID 102179322
(4-cyano-2-fluorophenyl) 4-[3-(4-methylcyclohexyl)propoxy]benzoate
CID 54238503
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The IUPAC name of [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate (CID 59680539) is [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate.
What is the SMILES notation for [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The canonical SMILES for [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C#N)cc3F)cc2)cc1.
What is the InChIKey of [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate?
The InChIKey is AQLVZXXQGQEAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FNO5/c1-2-3-4-5-6-7-8-9-10-11-22-38-28-17-13-26(14-18-28)32(36)39-29-19-15-27(16-20-29)33(37)40-31-21-12-25(24-35)23-30(31)34/h12-21,23H,2-11,22H2,1H3.
What are the key properties of [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate?
[4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate has a molecular weight of 545.65 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-2-fluorophenoxy)carbonylphenyl] 4-dodecoxybenzoate is sourced from PubChem (CID 59680539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).