2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate

C30H43FO4 — CID 19914230

IUPAC2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)COC(=O)CCCCCC)c(F)c2)cc1
InChIInChI=1S/C30H43FO4/c1-4-6-8-10-11-13-21-33-27-18-15-25(16-19-27)26-17-20-29(28(31)22-26)35-24(3)23-34-30(32)14-12-9-7-5-2/h15-20,22,24H,4-14,21,23H2,1-3H3
InChIKeyRPFLJXRBNXEGGC-UHFFFAOYSA-N
MW486.67 g/mol
LogP8.51
Rot. Bonds18

About 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate

2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate (PubChem CID 19914230) has the molecular formula C30H43FO4 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate.

Molecular Properties

Compound Name2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
PubChem CID19914230
Molecular FormulaC30H43FO4
Molecular Weight486.67 g/mol
Exact Mass486.31
IUPAC Name2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)COC(=O)CCCCCC)c(F)c2)cc1
InChIInChI=1S/C30H43FO4/c1-4-6-8-10-11-13-21-33-27-18-15-25(16-19-27)26-17-20-29(28(31)22-26)35-24(3)23-34-30(32)14-12-9-7-5-2/h15-20,22,24H,4-14,21,23H2,1-3H3
InChIKeyRPFLJXRBNXEGGC-UHFFFAOYSA-N
XLogP8.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] nonanoate
CID 14692481
[4-[3-fluoro-4-[(2S)-pentan-2-yl]oxyphenyl]phenyl] dodecanoate
CID 14692483
2-fluoro-4-[3-fluoro-4-[(2R)-heptan-2-yl]oxyphenyl]-1-(4-octoxyphenyl)benzene
CID 14766271
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
1-[4-(4-undecoxyphenyl)phenoxy]propan-2-yl pentanoate
CID 19823077
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-heptoxyphenyl)phenyl]benzene
CID 67799885
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
[2-fluoro-4-(3-fluoro-4-octoxyphenyl)phenyl] propanoate
CID 54154987
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate?
The IUPAC name of 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate (CID 19914230) is 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate.
What is the SMILES notation for 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate?
The canonical SMILES for 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate is CCCCCCCCOc1ccc(-c2ccc(OC(C)COC(=O)CCCCCC)c(F)c2)cc1.
What is the InChIKey of 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate?
The InChIKey is RPFLJXRBNXEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FO4/c1-4-6-8-10-11-13-21-33-27-18-15-25(16-19-27)26-17-20-29(28(31)22-26)35-24(3)23-34-30(32)14-12-9-7-5-2/h15-20,22,24H,4-14,21,23H2,1-3H3.
What are the key properties of 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate?
2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate has a molecular weight of 486.67 g/mol, XLogP of 8.51, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-(4-octoxyphenyl)phenoxy]propyl heptanoate is sourced from PubChem (CID 19914230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).