7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one

C19H16BrClO3 — CID 53320200

IUPAC7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCCBr)ccc12
InChIInChI=1S/C19H16BrClO3/c20-9-1-2-10-23-15-7-8-16-17(22)12-18(24-19(16)11-15)13-3-5-14(21)6-4-13/h3-8,11-12H,1-2,9-10H2
InChIKeyVDACGZOXGRARFR-UHFFFAOYSA-N
MW407.69 g/mol
LogP5.67
Rot. Bonds6

About 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one

7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one (PubChem CID 53320200) has the molecular formula C19H16BrClO3 and a molecular weight of 407.69 g/mol. Its IUPAC name is 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one.

Molecular Properties

Compound Name7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one
PubChem CID53320200
Molecular FormulaC19H16BrClO3
Molecular Weight407.69 g/mol
Exact Mass406.00
IUPAC Name7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCCBr)ccc12
InChIInChI=1S/C19H16BrClO3/c20-9-1-2-10-23-15-7-8-16-17(22)12-18(24-19(16)11-15)13-3-5-14(21)6-4-13/h3-8,11-12H,1-2,9-10H2
InChIKeyVDACGZOXGRARFR-UHFFFAOYSA-N
XLogP5.67
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.69
LogP ≤ 55.67
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-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-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-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one?
The IUPAC name of 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one (CID 53320200) is 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one.
What is the SMILES notation for 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one?
The canonical SMILES for 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one is O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCCBr)ccc12.
What is the InChIKey of 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one?
The InChIKey is VDACGZOXGRARFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrClO3/c20-9-1-2-10-23-15-7-8-16-17(22)12-18(24-19(16)11-15)13-3-5-14(21)6-4-13/h3-8,11-12H,1-2,9-10H2.
What are the key properties of 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one?
7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one has a molecular weight of 407.69 g/mol, XLogP of 5.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutoxy)-2-(4-chlorophenyl)chromen-4-one is sourced from PubChem (CID 53320200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).