6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

C22H21Br2NO3 — CID 3773508

IUPAC6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(Br)cc1Br)CO3
InChIInChI=1S/C22H21Br2NO3/c1-3-4-5-14-9-20(26)28-22-13(2)21-15(8-17(14)22)11-25(12-27-21)19-7-6-16(23)10-18(19)24/h6-10H,3-5,11-12H2,1-2H3
InChIKeyMJHHEHQESRCNIS-UHFFFAOYSA-N
MW507.22 g/mol
LogP6.33
Rot. Bonds4

About 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one

6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (PubChem CID 3773508) has the molecular formula C22H21Br2NO3 and a molecular weight of 507.22 g/mol. Its IUPAC name is 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.

Molecular Properties

Compound Name6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
PubChem CID3773508
Molecular FormulaC22H21Br2NO3
Molecular Weight507.22 g/mol
Exact Mass504.99
IUPAC Name6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
SMILESCCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(Br)cc1Br)CO3
InChIInChI=1S/C22H21Br2NO3/c1-3-4-5-14-9-20(26)28-22-13(2)21-15(8-17(14)22)11-25(12-27-21)19-7-6-16(23)10-18(19)24/h6-10H,3-5,11-12H2,1-2H3
InChIKeyMJHHEHQESRCNIS-UHFFFAOYSA-N
XLogP6.33
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.22
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

6-butyl-3-(2-fluorophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3785507
6-chloro-9-(2,4-dibromophenyl)-4-propyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3848388
3-(3,5-dimethylphenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 2040721
6-butyl-3-[(3,4-dichlorophenyl)methyl]-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3692037
3-(3-chloro-4-fluorophenyl)-10-methyl-6-propyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 3818466
6-ethyl-10-methyl-3-(1,3-thiazol-2-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4893084
4-butyl-6-chloro-9-(2,5-dimethylphenyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3775655
3-cyclopentyl-6-ethyl-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 7680075
9-(3-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3727217
9-(4-butoxyphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3719093
butyl 4-(4-butyl-6-chloro-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 3823480
9-(4-butan-2-ylphenyl)-4-butyl-6-chloro-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3761355

Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The IUPAC name of 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one (CID 3773508) is 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one.
What is the SMILES notation for 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The canonical SMILES for 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is CCCCc1cc(=O)oc2c(C)c3c(cc12)CN(c1ccc(Br)cc1Br)CO3.
What is the InChIKey of 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
The InChIKey is MJHHEHQESRCNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Br2NO3/c1-3-4-5-14-9-20(26)28-22-13(2)21-15(8-17(14)22)11-25(12-27-21)19-7-6-16(23)10-18(19)24/h6-10H,3-5,11-12H2,1-2H3.
What are the key properties of 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one?
6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one has a molecular weight of 507.22 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(2,4-dibromophenyl)-10-methyl-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one is sourced from PubChem (CID 3773508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).