(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate

C20H22F2O3 — CID 14495676

IUPAC(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OCC)cc2)c(F)c1F
InChIInChI=1S/C20H22F2O3/c1-3-5-6-7-14-10-13-17(19(22)18(14)21)25-20(23)15-8-11-16(12-9-15)24-4-2/h8-13H,3-7H2,1-2H3
InChIKeyWDNREMRDNJSDNA-UHFFFAOYSA-N
MW348.39 g/mol
LogP5.32
Rot. Bonds8

About (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate

(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate (PubChem CID 14495676) has the molecular formula C20H22F2O3 and a molecular weight of 348.39 g/mol. Its IUPAC name is (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate.

Molecular Properties

Compound Name(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
PubChem CID14495676
Molecular FormulaC20H22F2O3
Molecular Weight348.39 g/mol
Exact Mass348.15
IUPAC Name(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
SMILESCCCCCc1ccc(OC(=O)c2ccc(OCC)cc2)c(F)c1F
InChIInChI=1S/C20H22F2O3/c1-3-5-6-7-14-10-13-17(19(22)18(14)21)25-20(23)15-8-11-16(12-9-15)24-4-2/h8-13H,3-7H2,1-2H3
InChIKeyWDNREMRDNJSDNA-UHFFFAOYSA-N
XLogP5.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
CID 54186196
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
(2-fluoro-3-propylphenyl) 4-(4-dodecoxyphenyl)benzoate
CID 67896868
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-(4-cyano-2,3-difluorophenoxy)carbonylphenyl] 4-heptylbenzoate
CID 23052017

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate?
The IUPAC name of (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate (CID 14495676) is (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate.
What is the SMILES notation for (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate?
The canonical SMILES for (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate is CCCCCc1ccc(OC(=O)c2ccc(OCC)cc2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate?
The InChIKey is WDNREMRDNJSDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2O3/c1-3-5-6-7-14-10-13-17(19(22)18(14)21)25-20(23)15-8-11-16(12-9-15)24-4-2/h8-13H,3-7H2,1-2H3.
What are the key properties of (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate?
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate has a molecular weight of 348.39 g/mol, XLogP of 5.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate is sourced from PubChem (CID 14495676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).