8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one

C27H24F3NO5 — CID 5450761

IUPAC8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C27H24F3NO5/c1-15-12-31(13-16(2)34-15)14-21-22(32)10-9-20-23(33)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)11-19/h3-11,15-16,32H,12-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyNOFQVNLZFBUKGR-HOTGVXAUSA-N
MW499.49 g/mol
LogP6.07
Rot. Bonds4

About 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one

8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (PubChem CID 5450761) has the molecular formula C27H24F3NO5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

Compound Name8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
PubChem CID5450761
Molecular FormulaC27H24F3NO5
Molecular Weight499.49 g/mol
Exact Mass499.16
IUPAC Name8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
SMILESC[C@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)C[C@H](C)O1
InChIInChI=1S/C27H24F3NO5/c1-15-12-31(13-16(2)34-15)14-21-22(32)10-9-20-23(33)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)11-19/h3-11,15-16,32H,12-14H2,1-2H3/t15-,16-/m0/s1
InChIKeyNOFQVNLZFBUKGR-HOTGVXAUSA-N
XLogP6.07
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 56.07
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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Related Compounds

8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758
8-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 5451792
7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 7109524
3-(2-chlorophenyl)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449404
7-hydroxy-3-(3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322295
3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
3-(2-bromophenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322267
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679
3-(2-chlorophenoxy)-8-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 6973373
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-4-methylchromen-2-one
CID 5391091

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The IUPAC name of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one (CID 5450761) is 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one.
What is the SMILES notation for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The canonical SMILES for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is C[C@H]1CN(Cc2c(O)ccc3c(=O)c(Oc4ccc5ccccc5c4)c(C(F)(F)F)oc23)C[C@H](C)O1.
What is the InChIKey of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
The InChIKey is NOFQVNLZFBUKGR-HOTGVXAUSA-N. The full InChI is InChI=1S/C27H24F3NO5/c1-15-12-31(13-16(2)34-15)14-21-22(32)10-9-20-23(33)25(26(27(28,29)30)36-24(20)21)35-19-8-7-17-5-3-4-6-18(17)11-19/h3-11,15-16,32H,12-14H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one?
8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one has a molecular weight of 499.49 g/mol, XLogP of 6.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 5450761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).