[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate

C36H53FO5 — CID 22168374

IUPAC[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
SMILESC=CCOCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)CCCC)cc2)cc1
InChIInChI=1S/C36H53FO5/c1-3-5-18-32(37)30-41-34-23-25-35(26-24-34)42-36(38)31-19-21-33(22-20-31)40-29-17-15-13-11-9-7-6-8-10-12-14-16-28-39-27-4-2/h4,19-26,32H,2-3,5-18,27-30H2,1H3
InChIKeyORUZAHPXSCBNPY-UHFFFAOYSA-N
MW584.81 g/mol
LogP10.08
Rot. Bonds26

About [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate

[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate (PubChem CID 22168374) has the molecular formula C36H53FO5 and a molecular weight of 584.81 g/mol. Its IUPAC name is [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate.

Molecular Properties

Compound Name[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
PubChem CID22168374
Molecular FormulaC36H53FO5
Molecular Weight584.81 g/mol
Exact Mass584.39
IUPAC Name[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate
SMILESC=CCOCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)CCCC)cc2)cc1
InChIInChI=1S/C36H53FO5/c1-3-5-18-32(37)30-41-34-23-25-35(26-24-34)42-36(38)31-19-21-33(22-20-31)40-29-17-15-13-11-9-7-6-8-10-12-14-16-28-39-27-4-2/h4,19-26,32H,2-3,5-18,27-30H2,1H3
InChIKeyORUZAHPXSCBNPY-UHFFFAOYSA-N
XLogP10.08
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-fluorooctoxycarbonyl)phenyl] 4-(6-prop-2-enoxyhexoxy)benzoate
CID 22168360
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
ethane;hept-1-ene;(4-hexoxyphenyl) 4-heptoxybenzoate
CID 142615529

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate?
The IUPAC name of [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate (CID 22168374) is [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate.
What is the SMILES notation for [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate?
The canonical SMILES for [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate is C=CCOCCCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)CCCC)cc2)cc1.
What is the InChIKey of [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate?
The InChIKey is ORUZAHPXSCBNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FO5/c1-3-5-18-32(37)30-41-34-23-25-35(26-24-34)42-36(38)31-19-21-33(22-20-31)40-29-17-15-13-11-9-7-6-8-10-12-14-16-28-39-27-4-2/h4,19-26,32H,2-3,5-18,27-30H2,1H3.
What are the key properties of [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate?
[4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate has a molecular weight of 584.81 g/mol, XLogP of 10.08, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorohexoxy)phenyl] 4-(14-prop-2-enoxytetradecoxy)benzoate is sourced from PubChem (CID 22168374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).