2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate

C22H17F3NO7- — CID 22303341

IUPAC2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate
SMILESCOc1cccc(Oc2c(C(F)(F)F)oc3cc(C4CN(C(=O)[O-])CCO4)ccc3c2=O)c1
InChIInChI=1S/C22H18F3NO7/c1-30-13-3-2-4-14(10-13)32-19-18(27)15-6-5-12(9-16(15)33-20(19)22(23,24)25)17-11-26(21(28)29)7-8-31-17/h2-6,9-10,17H,7-8,11H2,1H3,(H,28,29)/p-1
InChIKeyFDTTWNIUBOFECE-UHFFFAOYSA-M
MW464.37 g/mol
LogP3.33
Rot. Bonds4

About 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate

2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate (PubChem CID 22303341) has the molecular formula C22H17F3NO7- and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Name2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate
PubChem CID22303341
Molecular FormulaC22H17F3NO7-
Molecular Weight464.37 g/mol
Exact Mass464.10
IUPAC Name2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate
SMILESCOc1cccc(Oc2c(C(F)(F)F)oc3cc(C4CN(C(=O)[O-])CCO4)ccc3c2=O)c1
InChIInChI=1S/C22H18F3NO7/c1-30-13-3-2-4-14(10-13)32-19-18(27)15-6-5-12(9-16(15)33-20(19)22(23,24)25)17-11-26(21(28)29)7-8-31-17/h2-6,9-10,17H,7-8,11H2,1H3,(H,28,29)/p-1
InChIKeyFDTTWNIUBOFECE-UHFFFAOYSA-M
XLogP3.33
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] N,N-diphenylcarbamate
CID 2044143
[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 2023175
(2S)-2-amino-1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-3-methylbutan-1-one
CID 99852551
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
2-(4-fluorophenyl)-N-(3-methoxyphenyl)morpholine-4-carboxamide
CID 84524231
2-(3-methoxyphenoxy)-1-[2-(4-methylphenyl)morpholin-4-yl]ethanone
CID 121134803
methyl 2-[[(2S)-2-(6-methoxynaphthalen-2-yl)morpholine-4-carbonyl]amino]acetate
CID 95551662
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
[3-(2-bromophenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] morpholine-4-carboxylate
CID 2016630
1-[(2R)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]butane-1,2-dione
CID 95562775
1-[(2S)-2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]butane-1,2-dione
CID 95562776

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate?
The IUPAC name of 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate (CID 22303341) is 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate.
What is the SMILES notation for 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate?
The canonical SMILES for 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate is COc1cccc(Oc2c(C(F)(F)F)oc3cc(C4CN(C(=O)[O-])CCO4)ccc3c2=O)c1.
What is the InChIKey of 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate?
The InChIKey is FDTTWNIUBOFECE-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18F3NO7/c1-30-13-3-2-4-14(10-13)32-19-18(27)15-6-5-12(9-16(15)33-20(19)22(23,24)25)17-11-26(21(28)29)7-8-31-17/h2-6,9-10,17H,7-8,11H2,1H3,(H,28,29)/p-1.
What are the key properties of 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate?
2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate has a molecular weight of 464.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]morpholine-4-carboxylate is sourced from PubChem (CID 22303341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).