(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate

C21H31FO4 — CID 172679665

IUPAC(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
SMILESCCCCCCC(=O)OCc1ccc(F)cc1OC(=O)CCCCCC
InChIInChI=1S/C21H31FO4/c1-3-5-7-9-11-20(23)25-16-17-13-14-18(22)15-19(17)26-21(24)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3
InChIKeyAFJSWYMBETUEEV-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.72
Rot. Bonds13

About (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate

(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate (PubChem CID 172679665) has the molecular formula C21H31FO4 and a molecular weight of 366.47 g/mol. Its IUPAC name is (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate.

Molecular Properties

Compound Name(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
PubChem CID172679665
Molecular FormulaC21H31FO4
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate
SMILESCCCCCCC(=O)OCc1ccc(F)cc1OC(=O)CCCCCC
InChIInChI=1S/C21H31FO4/c1-3-5-7-9-11-20(23)25-16-17-13-14-18(22)15-19(17)26-21(24)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3
InChIKeyAFJSWYMBETUEEV-UHFFFAOYSA-N
XLogP5.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.72
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-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
10-O-[(2,5-difluorophenyl)methyl] 1-O-pentyl decanedioate
CID 91713092
10-O-(2-bromo-4-fluorophenyl) 1-O-butyl decanedioate
CID 91737783
4-O-[(2,5-difluorophenyl)methyl] 1-O-hexadecyl butanedioate
CID 91712941
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
1-O-butyl 7-O-(5-fluoro-2-nitrophenyl) heptanedioate
CID 91712671
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
6-O-(2-fluorophenyl) 1-O-nonyl hexanedioate
CID 91713613
10-O-[(2-bromo-5-fluorophenyl)methyl] 1-O-ethyl decanedioate
CID 91734726
1-O-butyl 4-O-[(2,5-difluorophenyl)methyl] butanedioate
CID 91702376
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11,14,15-hepta(nonanoyloxy)tetraphenylen-2-yl] nonanoate
CID 102175118

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate?
The IUPAC name of (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate (CID 172679665) is (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate.
What is the SMILES notation for (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate?
The canonical SMILES for (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate is CCCCCCC(=O)OCc1ccc(F)cc1OC(=O)CCCCCC.
What is the InChIKey of (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate?
The InChIKey is AFJSWYMBETUEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FO4/c1-3-5-7-9-11-20(23)25-16-17-13-14-18(22)15-19(17)26-21(24)12-10-8-6-4-2/h13-15H,3-12,16H2,1-2H3.
What are the key properties of (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate?
(4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate has a molecular weight of 366.47 g/mol, XLogP of 5.72, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-heptanoyloxyphenyl)methyl heptanoate is sourced from PubChem (CID 172679665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).