3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C24H16BrF3N2O4 — CID 95397404

IUPAC3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccncc1)C3
InChIInChI=1S/C24H16BrF3N2O4/c25-17-3-1-2-4-19(17)33-22-20(31)15-5-6-18-16(21(15)34-23(22)24(26,27)28)12-30(13-32-18)11-14-7-9-29-10-8-14/h1-10H,11-13H2
InChIKeyNJPQJECHTSFPAC-UHFFFAOYSA-N
MW533.30 g/mol
LogP6.11
Rot. Bonds4

About 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397404) has the molecular formula C24H16BrF3N2O4 and a molecular weight of 533.30 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397404
Molecular FormulaC24H16BrF3N2O4
Molecular Weight533.30 g/mol
Exact Mass532.02
IUPAC Name3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESO=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccncc1)C3
InChIInChI=1S/C24H16BrF3N2O4/c25-17-3-1-2-4-19(17)33-22-20(31)15-5-6-18-16(21(15)34-23(22)24(26,27)28)12-30(13-32-18)11-14-7-9-29-10-8-14/h1-10H,11-13H2
InChIKeyNJPQJECHTSFPAC-UHFFFAOYSA-N
XLogP6.11
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.30
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397404) is 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is O=c1c(Oc2ccccc2Br)c(C(F)(F)F)oc2c3c(ccc12)OCN(Cc1ccncc1)C3.
What is the InChIKey of 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is NJPQJECHTSFPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrF3N2O4/c25-17-3-1-2-4-19(17)33-22-20(31)15-5-6-18-16(21(15)34-23(22)24(26,27)28)12-30(13-32-18)11-14-7-9-29-10-8-14/h1-10H,11-13H2.
What are the key properties of 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 533.30 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).