3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

C26H21BrClNO4 — CID 95397372

IUPAC3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(CCc1ccc(Cl)cc1)C3
InChIInChI=1S/C26H21BrClNO4/c1-16-25(33-23-5-3-2-4-21(23)27)24(30)19-10-11-22-20(26(19)32-16)14-29(15-31-22)13-12-17-6-8-18(28)9-7-17/h2-11H,12-15H2,1H3
InChIKeyLZFJCYIQMRHAPP-UHFFFAOYSA-N
MW526.81 g/mol
LogP6.70
Rot. Bonds5

About 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one

3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397372) has the molecular formula C26H21BrClNO4 and a molecular weight of 526.81 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397372
Molecular FormulaC26H21BrClNO4
Molecular Weight526.81 g/mol
Exact Mass525.03
IUPAC Name3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(CCc1ccc(Cl)cc1)C3
InChIInChI=1S/C26H21BrClNO4/c1-16-25(33-23-5-3-2-4-21(23)27)24(30)19-10-11-22-20(26(19)32-16)14-29(15-31-22)13-12-17-6-8-18(28)9-7-17/h2-11H,12-15H2,1H3
InChIKeyLZFJCYIQMRHAPP-UHFFFAOYSA-N
XLogP6.70
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.81
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397372) is 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is Cc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(CCc1ccc(Cl)cc1)C3.
What is the InChIKey of 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is LZFJCYIQMRHAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrClNO4/c1-16-25(33-23-5-3-2-4-21(23)27)24(30)19-10-11-22-20(26(19)32-16)14-29(15-31-22)13-12-17-6-8-18(28)9-7-17/h2-11H,12-15H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 526.81 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-9-[2-(4-chlorophenyl)ethyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).