(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

C39H52F2O3 — CID 67897585

IUPAC(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-17-19-32-24-26-35(30-36(32)40)44-39(42)33-22-20-31(21-23-33)34-25-27-38(37(41)29-34)43-28-18-16-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3
InChIKeyJGJPWCCMHZRUML-UHFFFAOYSA-N
MW606.84 g/mol
LogP12.05
Rot. Bonds22

About (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate

(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (PubChem CID 67897585) has the molecular formula C39H52F2O3 and a molecular weight of 606.84 g/mol. Its IUPAC name is (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.

Molecular Properties

Compound Name(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
PubChem CID67897585
Molecular FormulaC39H52F2O3
Molecular Weight606.84 g/mol
Exact Mass606.39
IUPAC Name(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
SMILESCCCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F
InChIInChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-17-19-32-24-26-35(30-36(32)40)44-39(42)33-22-20-31(21-23-33)34-25-27-38(37(41)29-34)43-28-18-16-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3
InChIKeyJGJPWCCMHZRUML-UHFFFAOYSA-N
XLogP12.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.84
LogP ≤ 512.05
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

(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(2-fluoro-4-nonylphenyl) 4-(3-fluoro-4-heptoxyphenyl)benzoate
CID 57225673
(2-fluoro-4-pentylphenyl) 4-(3-fluoro-4-hexoxyphenyl)benzoate
CID 57135080
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
CID 54114159
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
(4-decoxy-3-fluorophenyl) 4-[4-[(2S)-2-propoxypropanoyl]oxyphenyl]benzoate
CID 139721949
(4-ethyl-2-fluorophenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate;(2-fluoro-4-propylphenyl) 4-(3-fluoro-4-nonoxyphenyl)benzoate
CID 88595180
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372

Frequently Asked Questions

What is the IUPAC name of (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The IUPAC name of (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate (CID 67897585) is (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate.
What is the SMILES notation for (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The canonical SMILES for (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is CCCCCCCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCC)c(F)c3)cc2)cc1F.
What is the InChIKey of (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
The InChIKey is JGJPWCCMHZRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2O3/c1-3-5-7-9-11-12-13-14-15-17-19-32-24-26-35(30-36(32)40)44-39(42)33-22-20-31(21-23-33)34-25-27-38(37(41)29-34)43-28-18-16-10-8-6-4-2/h20-27,29-30H,3-19,28H2,1-2H3.
What are the key properties of (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate?
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate has a molecular weight of 606.84 g/mol, XLogP of 12.05, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate is sourced from PubChem (CID 67897585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).