1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione

C24H23BrN2O4 — CID 158095665

IUPAC1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2cccc(Oc3ccccc3)c2)c2ncccc12
InChIInChI=1S/C20H14N2O4.C4H9Br/c23-19-17-10-5-11-21-18(17)22(20(24)26-19)13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15;1-2-3-4-5/h1-12H,13H2;2-4H2,1H3
InChIKeyFOPZWIAMGMHDFF-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.37
Rot. Bonds6

About 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione

1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione (PubChem CID 158095665) has the molecular formula C24H23BrN2O4 and a molecular weight of 483.36 g/mol. Its IUPAC name is 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione.

Molecular Properties

Compound Name1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
PubChem CID158095665
Molecular FormulaC24H23BrN2O4
Molecular Weight483.36 g/mol
Exact Mass482.08
IUPAC Name1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione
SMILESCCCCBr.O=c1oc(=O)n(Cc2cccc(Oc3ccccc3)c2)c2ncccc12
InChIInChI=1S/C20H14N2O4.C4H9Br/c23-19-17-10-5-11-21-18(17)22(20(24)26-19)13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15;1-2-3-4-5/h1-12H,13H2;2-4H2,1H3
InChIKeyFOPZWIAMGMHDFF-UHFFFAOYSA-N
XLogP5.37
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The IUPAC name of 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione (CID 158095665) is 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione.
What is the SMILES notation for 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The canonical SMILES for 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione is CCCCBr.O=c1oc(=O)n(Cc2cccc(Oc3ccccc3)c2)c2ncccc12.
What is the InChIKey of 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
The InChIKey is FOPZWIAMGMHDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4.C4H9Br/c23-19-17-10-5-11-21-18(17)22(20(24)26-19)13-14-6-4-9-16(12-14)25-15-7-2-1-3-8-15;1-2-3-4-5/h1-12H,13H2;2-4H2,1H3.
What are the key properties of 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione?
1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione has a molecular weight of 483.36 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobutane;1-[(3-phenoxyphenyl)methyl]pyrido[2,3-d][1,3]oxazine-2,4-dione is sourced from PubChem (CID 158095665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).