3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one

C22H19ClF3NO5 — CID 5449305

IUPAC3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESCc1cc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)ccc1Cl
InChIInChI=1S/C22H19ClF3NO5/c1-12-10-13(2-4-16(12)23)31-20-18(29)14-3-5-17(28)15(11-27-6-8-30-9-7-27)19(14)32-21(20)22(24,25)26/h2-5,10,28H,6-9,11H2,1H3
InChIKeyHLQXYMWZJQLZOK-UHFFFAOYSA-N
MW469.84 g/mol
LogP5.10
Rot. Bonds4

About 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one

3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one (PubChem CID 5449305) has the molecular formula C22H19ClF3NO5 and a molecular weight of 469.84 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
PubChem CID5449305
Molecular FormulaC22H19ClF3NO5
Molecular Weight469.84 g/mol
Exact Mass469.09
IUPAC Name3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
SMILESCc1cc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)ccc1Cl
InChIInChI=1S/C22H19ClF3NO5/c1-12-10-13(2-4-16(12)23)31-20-18(29)14-3-5-17(28)15(11-27-6-8-30-9-7-27)19(14)32-21(20)22(24,25)26/h2-5,10,28H,6-9,11H2,1H3
InChIKeyHLQXYMWZJQLZOK-UHFFFAOYSA-N
XLogP5.10
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.84
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one (CID 5449305) is 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one is Cc1cc(Oc2c(C(F)(F)F)oc3c(CN4CCOCC4)c(O)ccc3c2=O)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
The InChIKey is HLQXYMWZJQLZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO5/c1-12-10-13(2-4-16(12)23)31-20-18(29)14-3-5-17(28)15(11-27-6-8-30-9-7-27)19(14)32-21(20)22(24,25)26/h2-5,10,28H,6-9,11H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one?
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one has a molecular weight of 469.84 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5449305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).