[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate

C33H33F3NO7+ — CID 7905505

IUPAC[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCOCC2)cc1
InChIInChI=1S/C33H32F3NO7/c1-5-41-23-8-6-22(7-9-23)32(39)43-26-11-10-24-28(38)30(42-27-17-19(2)16-20(3)21(27)4)31(33(34,35)36)44-29(24)25(26)18-37-12-14-40-15-13-37/h6-11,16-17H,5,12-15,18H2,1-4H3/p+1
InChIKeyPHRWWLKUJDPKQX-UHFFFAOYSA-O
MW612.62 g/mol
LogP5.56
Rot. Bonds8

About [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate

[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate (PubChem CID 7905505) has the molecular formula C33H33F3NO7+ and a molecular weight of 612.62 g/mol. Its IUPAC name is [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
PubChem CID7905505
Molecular FormulaC33H33F3NO7+
Molecular Weight612.62 g/mol
Exact Mass612.22
IUPAC Name[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCOCC2)cc1
InChIInChI=1S/C33H32F3NO7/c1-5-41-23-8-6-22(7-9-23)32(39)43-26-11-10-24-28(38)30(42-27-17-19(2)16-20(3)21(27)4)31(33(34,35)36)44-29(24)25(26)18-37-12-14-40-15-13-37/h6-11,16-17H,5,12-15,18H2,1-4H3/p+1
InChIKeyPHRWWLKUJDPKQX-UHFFFAOYSA-O
XLogP5.56
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
[4-oxo-8-(piperidin-1-ium-1-ylmethyl)-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-tert-butylbenzoate
CID 7905441
[3-(4-chlorophenoxy)-8-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905399
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 7905476
[3-(4-chloro-3-methylphenoxy)-8-[(4-methylpiperidin-1-yl)methyl]-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-methylbenzoate
CID 7905338
[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
CID 7905375
3-(2-bromophenoxy)-8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-olate
CID 44663599
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-methoxybenzoate
CID 7905376
[8-[(dipropylamino)methyl]-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905416
3-(2-ethoxyphenoxy)-7-hydroxy-2-methyl-8-(morpholin-4-ium-4-ylmethyl)chromen-4-one
CID 7523606

Frequently Asked Questions

What is the IUPAC name of [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate?
The IUPAC name of [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate (CID 7905505) is [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate.
What is the SMILES notation for [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate?
The canonical SMILES for [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4cc(C)cc(C)c4C)c(C(F)(F)F)oc3c2C[NH+]2CCOCC2)cc1.
What is the InChIKey of [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate?
The InChIKey is PHRWWLKUJDPKQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32F3NO7/c1-5-41-23-8-6-22(7-9-23)32(39)43-26-11-10-24-28(38)30(42-27-17-19(2)16-20(3)21(27)4)31(33(34,35)36)44-29(24)25(26)18-37-12-14-40-15-13-37/h6-11,16-17H,5,12-15,18H2,1-4H3/p+1.
What are the key properties of [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate?
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate has a molecular weight of 612.62 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate is sourced from PubChem (CID 7905505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).