7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one

C18H14BrClO3 — CID 53324174

IUPAC7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C18H14BrClO3/c19-8-1-9-22-14-6-7-15-16(21)11-17(23-18(15)10-14)12-2-4-13(20)5-3-12/h2-7,10-11H,1,8-9H2
InChIKeyABHXTYWLTUCOMN-UHFFFAOYSA-N
MW393.66 g/mol
LogP5.28
Rot. Bonds5

About 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one

7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one (PubChem CID 53324174) has the molecular formula C18H14BrClO3 and a molecular weight of 393.66 g/mol. Its IUPAC name is 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one.

Molecular Properties

Compound Name7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
PubChem CID53324174
Molecular FormulaC18H14BrClO3
Molecular Weight393.66 g/mol
Exact Mass391.98
IUPAC Name7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCBr)ccc12
InChIInChI=1S/C18H14BrClO3/c19-8-1-9-22-14-6-7-15-16(21)11-17(23-18(15)10-14)12-2-4-13(20)5-3-12/h2-7,10-11H,1,8-9H2
InChIKeyABHXTYWLTUCOMN-UHFFFAOYSA-N
XLogP5.28
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.66
LogP ≤ 55.28
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one?
The IUPAC name of 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one (CID 53324174) is 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one.
What is the SMILES notation for 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one?
The canonical SMILES for 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one is O=c1cc(-c2ccc(Cl)cc2)oc2cc(OCCCBr)ccc12.
What is the InChIKey of 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one?
The InChIKey is ABHXTYWLTUCOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClO3/c19-8-1-9-22-14-6-7-15-16(21)11-17(23-18(15)10-14)12-2-4-13(20)5-3-12/h2-7,10-11H,1,8-9H2.
What are the key properties of 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one?
7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one has a molecular weight of 393.66 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromopropoxy)-2-(4-chlorophenyl)chromen-4-one is sourced from PubChem (CID 53324174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).