7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one

C22H23BrO3 — CID 71602903

IUPAC7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one
SMILESCc1c(OCCCCCCBr)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C22H23BrO3/c1-16-20(25-14-8-3-2-7-13-23)12-11-18-19(24)15-21(26-22(16)18)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyWXHZUUMGCPBDCG-UHFFFAOYSA-N
MW415.33 g/mol
LogP6.10
Rot. Bonds8

About 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one

7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one (PubChem CID 71602903) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one
PubChem CID71602903
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one
SMILESCc1c(OCCCCCCBr)ccc2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C22H23BrO3/c1-16-20(25-14-8-3-2-7-13-23)12-11-18-19(24)15-21(26-22(16)18)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3
InChIKeyWXHZUUMGCPBDCG-UHFFFAOYSA-N
XLogP6.10
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-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

Frequently Asked Questions

What is the IUPAC name of 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one?
The IUPAC name of 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one (CID 71602903) is 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one.
What is the SMILES notation for 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one?
The canonical SMILES for 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one is Cc1c(OCCCCCCBr)ccc2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one?
The InChIKey is WXHZUUMGCPBDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-16-20(25-14-8-3-2-7-13-23)12-11-18-19(24)15-21(26-22(16)18)17-9-5-4-6-10-17/h4-6,9-12,15H,2-3,7-8,13-14H2,1H3.
What are the key properties of 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one?
7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one has a molecular weight of 415.33 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-bromohexoxy)-8-methyl-2-phenylchromen-4-one is sourced from PubChem (CID 71602903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).