2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate

C21H23FNO4- — CID 144567354

IUPAC2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(CC(=O)[O-])cc2F)c1
InChIInChI=1S/C21H24FNO4/c1-2-3-4-5-11-23-21(26)27-17-8-6-7-16(14-17)18-10-9-15(12-19(18)22)13-20(24)25/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,26)(H,24,25)/p-1
InChIKeyAWXIYEGJBOAMER-UHFFFAOYSA-M
MW372.42 g/mol
LogP3.45
Rot. Bonds9

About 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate

2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate (PubChem CID 144567354) has the molecular formula C21H23FNO4- and a molecular weight of 372.42 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate
PubChem CID144567354
Molecular FormulaC21H23FNO4-
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(CC(=O)[O-])cc2F)c1
InChIInChI=1S/C21H24FNO4/c1-2-3-4-5-11-23-21(26)27-17-8-6-7-16(14-17)18-10-9-15(12-19(18)22)13-20(24)25/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,26)(H,24,25)/p-1
InChIKeyAWXIYEGJBOAMER-UHFFFAOYSA-M
XLogP3.45
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate?
The IUPAC name of 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate (CID 144567354) is 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate.
What is the SMILES notation for 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate?
The canonical SMILES for 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate is CCCCCCNC(=O)Oc1cccc(-c2ccc(CC(=O)[O-])cc2F)c1.
What is the InChIKey of 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate?
The InChIKey is AWXIYEGJBOAMER-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24FNO4/c1-2-3-4-5-11-23-21(26)27-17-8-6-7-16(14-17)18-10-9-15(12-19(18)22)13-20(24)25/h6-10,12,14H,2-5,11,13H2,1H3,(H,23,26)(H,24,25)/p-1.
What are the key properties of 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate?
2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate has a molecular weight of 372.42 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-(hexylcarbamoyloxy)phenyl]phenyl]acetate is sourced from PubChem (CID 144567354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).