(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one

C16H10BrClO2 — CID 5466992

IUPAC(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)COc2ccc(Br)cc21
InChIInChI=1S/C16H10BrClO2/c17-12-5-6-15-13(8-12)16(19)11(9-20-15)7-10-3-1-2-4-14(10)18/h1-8H,9H2/b11-7+
InChIKeyZLINSEGMPZIPTQ-YRNVUSSQSA-N
MW349.61 g/mol
LogP4.76
Rot. Bonds1

About (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one

(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one (PubChem CID 5466992) has the molecular formula C16H10BrClO2 and a molecular weight of 349.61 g/mol. Its IUPAC name is (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one
PubChem CID5466992
Molecular FormulaC16H10BrClO2
Molecular Weight349.61 g/mol
Exact Mass347.96
IUPAC Name(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one
SMILESO=C1/C(=C/c2ccccc2Cl)COc2ccc(Br)cc21
InChIInChI=1S/C16H10BrClO2/c17-12-5-6-15-13(8-12)16(19)11(9-20-15)7-10-3-1-2-4-14(10)18/h1-8H,9H2/b11-7+
InChIKeyZLINSEGMPZIPTQ-YRNVUSSQSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.61
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one?
The IUPAC name of (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one (CID 5466992) is (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one.
What is the SMILES notation for (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one?
The canonical SMILES for (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one is O=C1/C(=C/c2ccccc2Cl)COc2ccc(Br)cc21.
What is the InChIKey of (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one?
The InChIKey is ZLINSEGMPZIPTQ-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H10BrClO2/c17-12-5-6-15-13(8-12)16(19)11(9-20-15)7-10-3-1-2-4-14(10)18/h1-8H,9H2/b11-7+.
What are the key properties of (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one?
(3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one has a molecular weight of 349.61 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-bromo-3-[(2-chlorophenyl)methylidene]chromen-4-one is sourced from PubChem (CID 5466992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).