[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate

C39H53FO4 — CID 14401098

IUPAC[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C39H53FO4/c1-4-6-8-10-11-12-13-14-15-17-29-42-35-24-19-32(20-25-35)33-21-26-36(27-22-33)44-39(41)34-23-28-38(37(40)30-34)43-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3
InChIKeyNHAZUTYHMKONPP-UHFFFAOYSA-N
MW604.85 g/mol
LogP11.75
Rot. Bonds22

About [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate

[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate (PubChem CID 14401098) has the molecular formula C39H53FO4 and a molecular weight of 604.85 g/mol. Its IUPAC name is [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate.

Molecular Properties

Compound Name[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
PubChem CID14401098
Molecular FormulaC39H53FO4
Molecular Weight604.85 g/mol
Exact Mass604.39
IUPAC Name[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C39H53FO4/c1-4-6-8-10-11-12-13-14-15-17-29-42-35-24-19-32(20-25-35)33-21-26-36(27-22-33)44-39(41)34-23-28-38(37(40)30-34)43-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3
InChIKeyNHAZUTYHMKONPP-UHFFFAOYSA-N
XLogP11.75
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.85
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030
(4-pentoxyphenyl) 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 14669785
[4-(4-octoxyphenyl)phenyl] 4-octan-2-yloxybenzoate
CID 14669812
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 101399526
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
(3-isocyano-4-octan-2-yloxyphenyl) 4-(4-decoxyphenyl)benzoate
CID 20718141
[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] 3-fluoro-4-(2-octoxypropanoyloxy)benzoate
CID 67828715

Frequently Asked Questions

What is the IUPAC name of [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate?
The IUPAC name of [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate (CID 14401098) is [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate.
What is the SMILES notation for [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate?
The canonical SMILES for [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate is CCCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(OC(C)CCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate?
The InChIKey is NHAZUTYHMKONPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53FO4/c1-4-6-8-10-11-12-13-14-15-17-29-42-35-24-19-32(20-25-35)33-21-26-36(27-22-33)44-39(41)34-23-28-38(37(40)30-34)43-31(3)18-16-9-7-5-2/h19-28,30-31H,4-18,29H2,1-3H3.
What are the key properties of [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate?
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate has a molecular weight of 604.85 g/mol, XLogP of 11.75, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate is sourced from PubChem (CID 14401098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).