1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde

C20H24FNO6 — CID 144811968

IUPAC1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde
SMILESCc1ccc(-c2cc(OC(O)(O)CO)ccc2F)cc1.O=CN1CCOCC1
InChIInChI=1S/C15H15FO4.C5H9NO2/c1-10-2-4-11(5-3-10)13-8-12(6-7-14(13)16)20-15(18,19)9-17;7-5-6-1-3-8-4-2-6/h2-8,17-19H,9H2,1H3;5H,1-4H2
InChIKeyVBVIHISEJAQHEH-UHFFFAOYSA-N
MW393.41 g/mol
LogP1.29
Rot. Bonds5

About 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde

1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde (PubChem CID 144811968) has the molecular formula C20H24FNO6 and a molecular weight of 393.41 g/mol. Its IUPAC name is 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde.

Molecular Properties

Compound Name1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde
PubChem CID144811968
Molecular FormulaC20H24FNO6
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde
SMILESCc1ccc(-c2cc(OC(O)(O)CO)ccc2F)cc1.O=CN1CCOCC1
InChIInChI=1S/C15H15FO4.C5H9NO2/c1-10-2-4-11(5-3-10)13-8-12(6-7-14(13)16)20-15(18,19)9-17;7-5-6-1-3-8-4-2-6/h2-8,17-19H,9H2,1H3;5H,1-4H2
InChIKeyVBVIHISEJAQHEH-UHFFFAOYSA-N
XLogP1.29
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde?
The IUPAC name of 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde (CID 144811968) is 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde.
What is the SMILES notation for 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde?
The canonical SMILES for 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde is Cc1ccc(-c2cc(OC(O)(O)CO)ccc2F)cc1.O=CN1CCOCC1.
What is the InChIKey of 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde?
The InChIKey is VBVIHISEJAQHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FO4.C5H9NO2/c1-10-2-4-11(5-3-10)13-8-12(6-7-14(13)16)20-15(18,19)9-17;7-5-6-1-3-8-4-2-6/h2-8,17-19H,9H2,1H3;5H,1-4H2.
What are the key properties of 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde?
1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde has a molecular weight of 393.41 g/mol, XLogP of 1.29, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(4-methylphenyl)phenoxy]ethane-1,1,2-triol;morpholine-4-carbaldehyde is sourced from PubChem (CID 144811968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).