[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate

C32H30F3NO8 — CID 7905476

IUPAC[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2CN2CCOCC2)cc1OC
InChIInChI=1S/C32H30F3NO8/c1-18-5-7-21(15-19(18)2)42-29-27(37)22-8-10-24(43-31(38)20-6-9-25(39-3)26(16-20)40-4)23(17-36-11-13-41-14-12-36)28(22)44-30(29)32(33,34)35/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyHRRJSYHIMOOJGC-UHFFFAOYSA-N
MW613.59 g/mol
LogP6.29
Rot. Bonds8

About [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate

[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (PubChem CID 7905476) has the molecular formula C32H30F3NO8 and a molecular weight of 613.59 g/mol. Its IUPAC name is [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
PubChem CID7905476
Molecular FormulaC32H30F3NO8
Molecular Weight613.59 g/mol
Exact Mass613.19
IUPAC Name[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2CN2CCOCC2)cc1OC
InChIInChI=1S/C32H30F3NO8/c1-18-5-7-21(15-19(18)2)42-29-27(37)22-8-10-24(43-31(38)20-6-9-25(39-3)26(16-20)40-4)23(17-36-11-13-41-14-12-36)28(22)44-30(29)32(33,34)35/h5-10,15-16H,11-14,17H2,1-4H3
InChIKeyHRRJSYHIMOOJGC-UHFFFAOYSA-N
XLogP6.29
TPSA96.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.59
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3-methylphenoxy)-7-hydroxy-8-(morpholin-4-ylmethyl)-2-(trifluoromethyl)chromen-4-one
CID 5449305
[8-(azepan-1-ylmethyl)-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905504
[8-[[bis(2-methylpropyl)amino]methyl]-3-(3,4-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-chlorobenzoate
CID 7905428
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
[8-(morpholin-4-ium-4-ylmethyl)-4-oxo-2-(trifluoromethyl)-3-(2,3,5-trimethylphenoxy)chromen-7-yl] 4-ethoxybenzoate
CID 7905505
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[7-(4-methoxybenzoyl)oxy-4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-8-yl]methyl-dipropylazanium
CID 7905375
3-(3,5-dimethylphenoxy)-7-hydroxy-8-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322340
propyl 4-[[9-[(3,4-dimethoxyphenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397308
[3-(4-chlorophenoxy)-4-oxo-8-(piperidin-1-ium-1-ylmethyl)-2-(trifluoromethyl)chromen-7-yl] 4-ethoxybenzoate
CID 7905527
8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-3-naphthalen-2-yloxy-2-(trifluoromethyl)chromen-4-one
CID 5450758

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate (CID 7905476) is [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(=O)c(Oc4ccc(C)c(C)c4)c(C(F)(F)F)oc3c2CN2CCOCC2)cc1OC.
What is the InChIKey of [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
The InChIKey is HRRJSYHIMOOJGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO8/c1-18-5-7-21(15-19(18)2)42-29-27(37)22-8-10-24(43-31(38)20-6-9-25(39-3)26(16-20)40-4)23(17-36-11-13-41-14-12-36)28(22)44-30(29)32(33,34)35/h5-10,15-16H,11-14,17H2,1-4H3.
What are the key properties of [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate?
[3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate has a molecular weight of 613.59 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethylphenoxy)-8-(morpholin-4-ylmethyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 7905476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).