[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate

C35H43FO4 — CID 101399526

IUPAC[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
SMILESC=CCOCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C35H43FO4/c1-4-6-7-9-12-27(3)39-34-23-20-31(26-33(34)36)35(37)40-32-21-18-30(19-22-32)29-16-14-28(15-17-29)13-10-8-11-25-38-24-5-2/h5,14-23,26-27H,2,4,6-13,24-25H2,1,3H3/t27-/m0/s1
InChIKeyWQFCJAFYRLWBHD-MHZLTWQESA-N
MW546.72 g/mol
LogP9.36
Rot. Bonds18

About [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate

[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate (PubChem CID 101399526) has the molecular formula C35H43FO4 and a molecular weight of 546.72 g/mol. Its IUPAC name is [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate.

Molecular Properties

Compound Name[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
PubChem CID101399526
Molecular FormulaC35H43FO4
Molecular Weight546.72 g/mol
Exact Mass546.31
IUPAC Name[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
SMILESC=CCOCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C35H43FO4/c1-4-6-7-9-12-27(3)39-34-23-20-31(26-33(34)36)35(37)40-32-21-18-30(19-22-32)29-16-14-28(15-17-29)13-10-8-11-25-38-24-5-2/h5,14-23,26-27H,2,4,6-13,24-25H2,1,3H3/t27-/m0/s1
InChIKeyWQFCJAFYRLWBHD-MHZLTWQESA-N
XLogP9.36
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.72
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 3-fluoro-4-heptoxybenzoate
CID 100973030
[4-[4-[11-[[dimethyl(trimethylsilyloxy)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate
CID 102123033
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386435
[4-[(3-fluoro-4-octan-2-yloxyphenyl)diazenyl]phenyl] 4-heptoxybenzoate
CID 100973031
[4-(3-fluoro-4-octan-2-yloxyphenyl)phenyl] 4-[2-(methoxymethyl)-2-methylbutyl]benzoate
CID 20609548
[4-(2-propoxyethyl)phenyl] 4-[4-[(2S)-octan-2-yl]oxyphenyl]benzoate
CID 67925803
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071

Frequently Asked Questions

What is the IUPAC name of [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The IUPAC name of [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate (CID 101399526) is [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate.
What is the SMILES notation for [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The canonical SMILES for [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate is C=CCOCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(O[C@@H](C)CCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
The InChIKey is WQFCJAFYRLWBHD-MHZLTWQESA-N. The full InChI is InChI=1S/C35H43FO4/c1-4-6-7-9-12-27(3)39-34-23-20-31(26-33(34)36)35(37)40-32-21-18-30(19-22-32)29-16-14-28(15-17-29)13-10-8-11-25-38-24-5-2/h5,14-23,26-27H,2,4,6-13,24-25H2,1,3H3/t27-/m0/s1.
What are the key properties of [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate?
[4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate has a molecular weight of 546.72 g/mol, XLogP of 9.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(5-prop-2-enoxypentyl)phenyl]phenyl] 3-fluoro-4-[(2S)-octan-2-yl]oxybenzoate is sourced from PubChem (CID 101399526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).