2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione

C15H11BrO5 — CID 122377237

IUPAC2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
SMILESCc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2
InChIInChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3
InChIKeyPDBHKCWMORCBHH-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.39
Rot. Bonds2

About 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione

2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione (PubChem CID 122377237) has the molecular formula C15H11BrO5 and a molecular weight of 351.15 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione.

Molecular Properties

Compound Name2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
PubChem CID122377237
Molecular FormulaC15H11BrO5
Molecular Weight351.15 g/mol
Exact Mass349.98
IUPAC Name2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione
SMILESCc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2
InChIInChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3
InChIKeyPDBHKCWMORCBHH-UHFFFAOYSA-N
XLogP2.39
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[hydroxy-(3-hydroxyphenyl)methyl]-6-methylfuro[3,2-c]pyran-3,4-dione
CID 122377232
(4S)-4-[(S)-(4-bromophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 91987953
3-[2-(4-bromophenyl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propyl]-4-hydroxy-6-methylpyran-2-one
CID 54713361
CID 139211744
CID 139211744
2-(4-bromophenyl)-3-hydroxy-6-methylpyran-4-one
CID 150681279
(2S,3R,4R)-3,4-dihydroxy-7-methyl-2-phenyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 101151989
N'-(4-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715709
ethyl 2-amino-4-(3-bromophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carboxylate
CID 3585307
2-(4-bromophenyl)-6-methylpyran-4-one
CID 101175754
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
3-[7-(5-bromo-2-hydroxyphenyl)-2,3,6,7-tetrahydro-1,4-thiazepin-5-yl]-4-hydroxy-6-methylpyran-2-one
CID 135406121
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The IUPAC name of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione (CID 122377237) is 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione.
What is the SMILES notation for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The canonical SMILES for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione is Cc1cc2c(c(=O)o1)C(=O)C(C(O)c1ccc(Br)cc1)O2.
What is the InChIKey of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
The InChIKey is PDBHKCWMORCBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrO5/c1-7-6-10-11(15(19)20-7)13(18)14(21-10)12(17)8-2-4-9(16)5-3-8/h2-6,12,14,17H,1H3.
What are the key properties of 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione?
2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione has a molecular weight of 351.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-hydroxymethyl]-6-methylfuro[3,2-c]pyran-3,4-dione is sourced from PubChem (CID 122377237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).