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

C25H18BrCl2NO4 — CID 95397374

IUPAC3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C25H18BrCl2NO4/c1-14-24(33-22-5-3-2-4-18(22)26)23(30)16-7-9-21-17(25(16)32-14)12-29(13-31-21)11-15-6-8-19(27)20(28)10-15/h2-10H,11-13H2,1H3
InChIKeyAZNHUOCOYDOTBB-UHFFFAOYSA-N
MW547.23 g/mol
LogP7.32
Rot. Bonds4

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

3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (PubChem CID 95397374) has the molecular formula C25H18BrCl2NO4 and a molecular weight of 547.23 g/mol. Its IUPAC name is 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.

Molecular Properties

Compound Name3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
PubChem CID95397374
Molecular FormulaC25H18BrCl2NO4
Molecular Weight547.23 g/mol
Exact Mass544.98
IUPAC Name3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
SMILESCc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(Cc1ccc(Cl)c(Cl)c1)C3
InChIInChI=1S/C25H18BrCl2NO4/c1-14-24(33-22-5-3-2-4-18(22)26)23(30)16-7-9-21-17(25(16)32-14)12-29(13-31-21)11-15-6-8-19(27)20(28)10-15/h2-10H,11-13H2,1H3
InChIKeyAZNHUOCOYDOTBB-UHFFFAOYSA-N
XLogP7.32
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.23
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-[[9-[(3,4-dichlorophenyl)methyl]-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 95397297
3-(2-bromophenoxy)-9-(pyridin-4-ylmethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397404
3-(4-chlorophenyl)-9-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399899
3-(2-bromophenoxy)-9-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397407
2-(3,4-dichlorophenyl)-9-[(3-fluorophenyl)methyl]-3-hydroxy-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 162640914
9-benzyl-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915639
9-[(4-fluorophenyl)methyl]-4-(4-methylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 20915640
3-(4-bromophenyl)-9-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95397184
9-[(3,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-2-(trifluoromethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 95399903
9-cyclopropyl-3-(4-methoxyphenoxy)-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one
CID 25282434
ethyl 4-[[9-(2-methoxyethyl)-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 42570249
3-(pyridin-4-ylmethyl)-2,4,7,8,9,10-hexahydroisochromeno[3,4-f][1,3]benzoxazin-6-one
CID 4912623

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The IUPAC name of 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one (CID 95397374) is 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one.
What is the SMILES notation for 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The canonical SMILES for 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is Cc1oc2c3c(ccc2c(=O)c1Oc1ccccc1Br)OCN(Cc1ccc(Cl)c(Cl)c1)C3.
What is the InChIKey of 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
The InChIKey is AZNHUOCOYDOTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrCl2NO4/c1-14-24(33-22-5-3-2-4-18(22)26)23(30)16-7-9-21-17(25(16)32-14)12-29(13-31-21)11-15-6-8-19(27)20(28)10-15/h2-10H,11-13H2,1H3.
What are the key properties of 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one?
3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one has a molecular weight of 547.23 g/mol, XLogP of 7.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenoxy)-9-[(3,4-dichlorophenyl)methyl]-2-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-4-one is sourced from PubChem (CID 95397374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).