(4-ethyl-3-fluorophenyl) 4-ethylbenzoate

C17H17FO2 — CID 22089451

IUPAC(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CC)c(F)c2)cc1
InChIInChI=1S/C17H17FO2/c1-3-12-5-7-14(8-6-12)17(19)20-15-10-9-13(4-2)16(18)11-15/h5-11H,3-4H2,1-2H3
InChIKeySIJPTWWJVSTSHA-UHFFFAOYSA-N
MW272.32 g/mol
LogP4.17
Rot. Bonds4

About (4-ethyl-3-fluorophenyl) 4-ethylbenzoate

(4-ethyl-3-fluorophenyl) 4-ethylbenzoate (PubChem CID 22089451) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is (4-ethyl-3-fluorophenyl) 4-ethylbenzoate.

Molecular Properties

Compound Name(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
PubChem CID22089451
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
SMILESCCc1ccc(C(=O)Oc2ccc(CC)c(F)c2)cc1
InChIInChI=1S/C17H17FO2/c1-3-12-5-7-14(8-6-12)17(19)20-15-10-9-13(4-2)16(18)11-15/h5-11H,3-4H2,1-2H3
InChIKeySIJPTWWJVSTSHA-UHFFFAOYSA-N
XLogP4.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
(3-fluoro-4-sulfanylphenyl) 4-propylbenzoate
CID 173376214
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
(3-chloro-4-sulfanylphenyl) 4-ethylbenzoate
CID 173376426
(3,4-difluorophenyl) 4-methoxybenzoate
CID 159231931
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
CID 91445499
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527
(3-fluoro-4-methylphenyl) 4-methylbenzoate
CID 22944687

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-fluorophenyl) 4-ethylbenzoate?
The IUPAC name of (4-ethyl-3-fluorophenyl) 4-ethylbenzoate (CID 22089451) is (4-ethyl-3-fluorophenyl) 4-ethylbenzoate.
What is the SMILES notation for (4-ethyl-3-fluorophenyl) 4-ethylbenzoate?
The canonical SMILES for (4-ethyl-3-fluorophenyl) 4-ethylbenzoate is CCc1ccc(C(=O)Oc2ccc(CC)c(F)c2)cc1.
What is the InChIKey of (4-ethyl-3-fluorophenyl) 4-ethylbenzoate?
The InChIKey is SIJPTWWJVSTSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-3-12-5-7-14(8-6-12)17(19)20-15-10-9-13(4-2)16(18)11-15/h5-11H,3-4H2,1-2H3.
What are the key properties of (4-ethyl-3-fluorophenyl) 4-ethylbenzoate?
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate has a molecular weight of 272.32 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-fluorophenyl) 4-ethylbenzoate is sourced from PubChem (CID 22089451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).