3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one

C16H12Br2O3 — CID 69402758

IUPAC3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1ccc(-c2ccc3c(c2)OCC(Br)(Br)C3=O)cc1
InChIInChI=1S/C16H12Br2O3/c1-20-12-5-2-10(3-6-12)11-4-7-13-14(8-11)21-9-16(17,18)15(13)19/h2-8H,9H2,1H3
InChIKeySZXHFEQMSPTJBY-UHFFFAOYSA-N
MW412.08 g/mol
LogP4.42
Rot. Bonds2

About 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one

3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one (PubChem CID 69402758) has the molecular formula C16H12Br2O3 and a molecular weight of 412.08 g/mol. Its IUPAC name is 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one.

Molecular Properties

Compound Name3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
PubChem CID69402758
Molecular FormulaC16H12Br2O3
Molecular Weight412.08 g/mol
Exact Mass409.92
IUPAC Name3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one
SMILESCOc1ccc(-c2ccc3c(c2)OCC(Br)(Br)C3=O)cc1
InChIInChI=1S/C16H12Br2O3/c1-20-12-5-2-10(3-6-12)11-4-7-13-14(8-11)21-9-16(17,18)15(13)19/h2-8H,9H2,1H3
InChIKeySZXHFEQMSPTJBY-UHFFFAOYSA-N
XLogP4.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.08
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 69455047
7-methoxyspiro[2H-chromene-3,1'-cyclopropane]-4-one
CID 82277925
7-methoxy-3'-phenylspiro[2H-chromene-3,2'-oxirane]-4-one
CID 3044476
(3R)-3-hydroxy-7-methoxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
CID 163068081
2,2-dibromo-6-methoxy-1-benzofuran-3-one
CID 5325532
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704
7-methoxy-3-methyl-3-pyridin-3-yl-2H-chromen-4-one
CID 22033069
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944
5-(4-methoxyphenyl)-2,3-dihydroinden-1-one
CID 11149112
(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256
2,7-bis(4-methoxyphenyl)-9H-fluorene
CID 67050058
6-methoxy-1-benzofuran-3-one
CID 585368

Frequently Asked Questions

What is the IUPAC name of 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one?
The IUPAC name of 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one (CID 69402758) is 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one.
What is the SMILES notation for 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one?
The canonical SMILES for 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one is COc1ccc(-c2ccc3c(c2)OCC(Br)(Br)C3=O)cc1.
What is the InChIKey of 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one?
The InChIKey is SZXHFEQMSPTJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2O3/c1-20-12-5-2-10(3-6-12)11-4-7-13-14(8-11)21-9-16(17,18)15(13)19/h2-8H,9H2,1H3.
What are the key properties of 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one?
3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one has a molecular weight of 412.08 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibromo-7-(4-methoxyphenyl)-2H-chromen-4-one is sourced from PubChem (CID 69402758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).