3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C27H22F3NO5 — CID 75784340

IUPAC3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C(C)c2ccccc2)C4)cc1
InChIInChI=1S/C27H22F3NO5/c1-16(17-6-4-3-5-7-17)31-14-21-22(34-15-31)13-12-20-23(32)25(26(27(28,29)30)36-24(20)21)35-19-10-8-18(33-2)9-11-19/h3-13,16H,14-15H2,1-2H3
InChIKeyVSKVSCITCIXPGF-UHFFFAOYSA-N
MW497.47 g/mol
LogP6.53
Rot. Bonds5

About 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 75784340) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID75784340
Molecular FormulaC27H22F3NO5
Molecular Weight497.47 g/mol
Exact Mass497.15
IUPAC Name3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCOc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C(C)c2ccccc2)C4)cc1
InChIInChI=1S/C27H22F3NO5/c1-16(17-6-4-3-5-7-17)31-14-21-22(34-15-31)13-12-20-23(32)25(26(27(28,29)30)36-24(20)21)35-19-10-8-18(33-2)9-11-19/h3-13,16H,14-15H2,1-2H3
InChIKeyVSKVSCITCIXPGF-UHFFFAOYSA-N
XLogP6.53
TPSA61.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3841038
3-(2-ethoxyphenoxy)-9-[2-(4-methoxyphenyl)ethyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397234
3-(4-methoxyphenyl)-2-methyl-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 42534525
9-[(2,4-dichlorophenyl)methyl]-3-(3-methoxyphenoxy)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397214
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
methyl 4-[(2-methyl-4-oxo-9-propan-2-yl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl)oxy]benzoate
CID 42581941
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
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
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 75784340) is 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is COc1ccc(Oc2c(C(F)(F)F)oc3c4c(ccc3c2=O)OCN(C(C)c2ccccc2)C4)cc1.
What is the InChIKey of 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is VSKVSCITCIXPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3NO5/c1-16(17-6-4-3-5-7-17)31-14-21-22(34-15-31)13-12-20-23(32)25(26(27(28,29)30)36-24(20)21)35-19-10-8-18(33-2)9-11-19/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 497.47 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenoxy)-9-(1-phenylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 75784340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).