3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C29H26F3NO6 — CID 95397234

IUPAC3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(CCc1ccc(OC)cc1)C3
InChIInChI=1S/C29H26F3NO6/c1-3-36-23-6-4-5-7-24(23)38-27-25(34)20-12-13-22-21(26(20)39-28(27)29(30,31)32)16-33(17-37-22)15-14-18-8-10-19(35-2)11-9-18/h4-13H,3,14-17H2,1-2H3
InChIKeyIBRLVRBGDGISGC-UHFFFAOYSA-N
MW541.52 g/mol
LogP6.41
Rot. Bonds8

About 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397234) has the molecular formula C29H26F3NO6 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397234
Molecular FormulaC29H26F3NO6
Molecular Weight541.52 g/mol
Exact Mass541.17
IUPAC Name3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(CCc1ccc(OC)cc1)C3
InChIInChI=1S/C29H26F3NO6/c1-3-36-23-6-4-5-7-24(23)38-27-25(34)20-12-13-22-21(26(20)39-28(27)29(30,31)32)16-33(17-37-22)15-14-18-8-10-19(35-2)11-9-18/h4-13H,3,14-17H2,1-2H3
InChIKeyIBRLVRBGDGISGC-UHFFFAOYSA-N
XLogP6.41
TPSA70.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-methoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397221
9-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397210
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407
9-[2-(4-methoxyphenyl)ethyl]-3,4-dimethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2047807
methyl 4-[[9-[(4-fluorophenyl)methyl]-4-oxo-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397345
3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 75784340
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397372
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
3-(2-ethoxyphenoxy)-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 95399451
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397234) is 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is CCOc1ccccc1Oc1c(C(F)(F)F)oc2c3c(ccc2c1=O)OCN(CCc1ccc(OC)cc1)C3.
What is the InChIKey of 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is IBRLVRBGDGISGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3NO6/c1-3-36-23-6-4-5-7-24(23)38-27-25(34)20-12-13-22-21(26(20)39-28(27)29(30,31)32)16-33(17-37-22)15-14-18-8-10-19(35-2)11-9-18/h4-13H,3,14-17H2,1-2H3.
What are the key properties of 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 541.52 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).