4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one

C24H21BrO4 — CID 139462426

IUPAC4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
SMILESCc1cc(OCCCCBr)c2oc3cc(Oc4ccccc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H21BrO4/c1-16-13-20-23(26)19-10-9-18(28-17-7-3-2-4-8-17)15-21(19)29-24(20)22(14-16)27-12-6-5-11-25/h2-4,7-10,13-15H,5-6,11-12H2,1H3
InChIKeyVRQORSUFUNYPQX-UHFFFAOYSA-N
MW453.33 g/mol
LogP6.60
Rot. Bonds7

About 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one

4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one (PubChem CID 139462426) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one.

Molecular Properties

Compound Name4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
PubChem CID139462426
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one
SMILESCc1cc(OCCCCBr)c2oc3cc(Oc4ccccc4)ccc3c(=O)c2c1
InChIInChI=1S/C24H21BrO4/c1-16-13-20-23(26)19-10-9-18(28-17-7-3-2-4-8-17)15-21(19)29-24(20)22(14-16)27-12-6-5-11-25/h2-4,7-10,13-15H,5-6,11-12H2,1H3
InChIKeyVRQORSUFUNYPQX-UHFFFAOYSA-N
XLogP6.60
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one?
The IUPAC name of 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one (CID 139462426) is 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one.
What is the SMILES notation for 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one?
The canonical SMILES for 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one is Cc1cc(OCCCCBr)c2oc3cc(Oc4ccccc4)ccc3c(=O)c2c1.
What is the InChIKey of 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one?
The InChIKey is VRQORSUFUNYPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-16-13-20-23(26)19-10-9-18(28-17-7-3-2-4-8-17)15-21(19)29-24(20)22(14-16)27-12-6-5-11-25/h2-4,7-10,13-15H,5-6,11-12H2,1H3.
What are the key properties of 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one?
4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one has a molecular weight of 453.33 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxy)-2-methyl-6-phenoxyxanthen-9-one is sourced from PubChem (CID 139462426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).