[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid

C22H20FNO5 — CID 175504833

IUPAC[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(O)Oc1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C22H20FNO5/c23-17-11-12-18(28-14-15-7-3-1-4-8-15)19(13-17)29-21(25)20(24-22(26)27)16-9-5-2-6-10-16/h1-13,20-21,24-25H,14H2,(H,26,27)
InChIKeyYQMYEKUMGANQML-UHFFFAOYSA-N
MW397.40 g/mol
LogP4.11
Rot. Bonds8

About [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid

[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid (PubChem CID 175504833) has the molecular formula C22H20FNO5 and a molecular weight of 397.40 g/mol. Its IUPAC name is [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid.

Molecular Properties

Compound Name[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid
PubChem CID175504833
Molecular FormulaC22H20FNO5
Molecular Weight397.40 g/mol
Exact Mass397.13
IUPAC Name[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid
SMILESO=C(O)NC(c1ccccc1)C(O)Oc1cc(F)ccc1OCc1ccccc1
InChIInChI=1S/C22H20FNO5/c23-17-11-12-18(28-14-15-7-3-1-4-8-15)19(13-17)29-21(25)20(24-22(26)27)16-9-5-2-6-10-16/h1-13,20-21,24-25H,14H2,(H,26,27)
InChIKeyYQMYEKUMGANQML-UHFFFAOYSA-N
XLogP4.11
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid?
The IUPAC name of [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid (CID 175504833) is [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid.
What is the SMILES notation for [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid?
The canonical SMILES for [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid is O=C(O)NC(c1ccccc1)C(O)Oc1cc(F)ccc1OCc1ccccc1.
What is the InChIKey of [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid?
The InChIKey is YQMYEKUMGANQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO5/c23-17-11-12-18(28-14-15-7-3-1-4-8-15)19(13-17)29-21(25)20(24-22(26)27)16-9-5-2-6-10-16/h1-13,20-21,24-25H,14H2,(H,26,27).
What are the key properties of [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid?
[2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid has a molecular weight of 397.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-phenylmethoxyphenoxy)-2-hydroxy-1-phenylethyl]carbamic acid is sourced from PubChem (CID 175504833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).