3-(4-bromophenyl)-7-methoxychromen-2-one

C16H11BrO3 — CID 688900

IUPAC3-(4-bromophenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C16H11BrO3/c1-19-13-7-4-11-8-14(16(18)20-15(11)9-13)10-2-5-12(17)6-3-10/h2-9H,1H3
InChIKeyBJRAVYIGDWDTIC-UHFFFAOYSA-N
MW331.17 g/mol
LogP4.23
Rot. Bonds2

About 3-(4-bromophenyl)-7-methoxychromen-2-one

3-(4-bromophenyl)-7-methoxychromen-2-one (PubChem CID 688900) has the molecular formula C16H11BrO3 and a molecular weight of 331.17 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-methoxychromen-2-one
PubChem CID688900
Molecular FormulaC16H11BrO3
Molecular Weight331.17 g/mol
Exact Mass329.99
IUPAC Name3-(4-bromophenyl)-7-methoxychromen-2-one
SMILESCOc1ccc2cc(-c3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C16H11BrO3/c1-19-13-7-4-11-8-14(16(18)20-15(11)9-13)10-2-5-12(17)6-3-10/h2-9H,1H3
InChIKeyBJRAVYIGDWDTIC-UHFFFAOYSA-N
XLogP4.23
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-methoxychromen-2-one?
The IUPAC name of 3-(4-bromophenyl)-7-methoxychromen-2-one (CID 688900) is 3-(4-bromophenyl)-7-methoxychromen-2-one.
What is the SMILES notation for 3-(4-bromophenyl)-7-methoxychromen-2-one?
The canonical SMILES for 3-(4-bromophenyl)-7-methoxychromen-2-one is COc1ccc2cc(-c3ccc(Br)cc3)c(=O)oc2c1.
What is the InChIKey of 3-(4-bromophenyl)-7-methoxychromen-2-one?
The InChIKey is BJRAVYIGDWDTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrO3/c1-19-13-7-4-11-8-14(16(18)20-15(11)9-13)10-2-5-12(17)6-3-10/h2-9H,1H3.
What are the key properties of 3-(4-bromophenyl)-7-methoxychromen-2-one?
3-(4-bromophenyl)-7-methoxychromen-2-one has a molecular weight of 331.17 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-methoxychromen-2-one is sourced from PubChem (CID 688900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).