[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate

C22H28FNO3 — CID 73054809

IUPAC[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)CO)cc2F)c1
InChIInChI=1S/C22H28FNO3/c1-3-4-5-6-12-24-22(26)27-19-9-7-8-18(13-19)20-11-10-17(14-21(20)23)16(2)15-25/h7-11,13-14,16,25H,3-6,12,15H2,1-2H3,(H,24,26)
InChIKeyWGAHHJUZFSFTHU-UHFFFAOYSA-N
MW373.47 g/mol
LogP5.26
Rot. Bonds9

About [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate

[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate (PubChem CID 73054809) has the molecular formula C22H28FNO3 and a molecular weight of 373.47 g/mol. Its IUPAC name is [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate.

Molecular Properties

Compound Name[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate
PubChem CID73054809
Molecular FormulaC22H28FNO3
Molecular Weight373.47 g/mol
Exact Mass373.21
IUPAC Name[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate
SMILESCCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)CO)cc2F)c1
InChIInChI=1S/C22H28FNO3/c1-3-4-5-6-12-24-22(26)27-19-9-7-8-18(13-19)20-11-10-17(14-21(20)23)16(2)15-25/h7-11,13-14,16,25H,3-6,12,15H2,1-2H3,(H,24,26)
InChIKeyWGAHHJUZFSFTHU-UHFFFAOYSA-N
XLogP5.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.47
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate?
The IUPAC name of [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate (CID 73054809) is [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate.
What is the SMILES notation for [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate?
The canonical SMILES for [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate is CCCCCCNC(=O)Oc1cccc(-c2ccc(C(C)CO)cc2F)c1.
What is the InChIKey of [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate?
The InChIKey is WGAHHJUZFSFTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO3/c1-3-4-5-6-12-24-22(26)27-19-9-7-8-18(13-19)20-11-10-17(14-21(20)23)16(2)15-25/h7-11,13-14,16,25H,3-6,12,15H2,1-2H3,(H,24,26).
What are the key properties of [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate?
[3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate has a molecular weight of 373.47 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-fluoro-4-(1-hydroxypropan-2-yl)phenyl]phenyl] N-hexylcarbamate is sourced from PubChem (CID 73054809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).