3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one

C14H13Br3O3 — CID 10552252

IUPAC3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(C)c(O)c(CC(Br)CBr)cc12
InChIInChI=1S/C14H13Br3O3/c1-6-10-4-8(3-9(16)5-15)12(18)7(2)13(10)20-14(19)11(6)17/h4,9,18H,3,5H2,1-2H3
InChIKeyPQCTWBSJQKDNFF-UHFFFAOYSA-N
MW468.97 g/mol
LogP4.58
Rot. Bonds3

About 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one

3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one (PubChem CID 10552252) has the molecular formula C14H13Br3O3 and a molecular weight of 468.97 g/mol. Its IUPAC name is 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one.

Molecular Properties

Compound Name3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one
PubChem CID10552252
Molecular FormulaC14H13Br3O3
Molecular Weight468.97 g/mol
Exact Mass465.84
IUPAC Name3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one
SMILESCc1c(Br)c(=O)oc2c(C)c(O)c(CC(Br)CBr)cc12
InChIInChI=1S/C14H13Br3O3/c1-6-10-4-8(3-9(16)5-15)12(18)7(2)13(10)20-14(19)11(6)17/h4,9,18H,3,5H2,1-2H3
InChIKeyPQCTWBSJQKDNFF-UHFFFAOYSA-N
XLogP4.58
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-amino-3,6,8-tribromo-4-methylchromen-2-one
CID 24799278
3-bromo-4,7,8-trimethylchromen-2-one
CID 18801980
4,6-dibromo-2-(2,3-dibromopropyl)-5-methylbenzene-1,3-diol
CID 11306197
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 23746379
3,5-dibromo-7,8-dihydroxy-4-methylchromen-2-one
CID 163359018
2-[(dimethylamino)methyl]-3-hydroxy-4-methyl-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 6229236
[6-(2,3-dibromopropyl)-3,4,8-trimethyl-2-oxo-1H-quinolin-7-yl] acetate
CID 14483620
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 24799272
3-bromo-7-hydroxy-4-methyl-2-oxochromene-8-carbonitrile
CID 24799270
[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 98130506
7-hydroxy-3,4-dimethyl-6,8-bis(prop-2-enyl)chromen-2-one
CID 139981642
methyl 2-[7-hydroxy-4,8-dimethyl-2-oxo-6-[(pyridin-4-ylmethylamino)methyl]chromen-3-yl]acetate;hydrochloride
CID 52995310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one?
The IUPAC name of 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one (CID 10552252) is 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one.
What is the SMILES notation for 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one?
The canonical SMILES for 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one is Cc1c(Br)c(=O)oc2c(C)c(O)c(CC(Br)CBr)cc12.
What is the InChIKey of 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one?
The InChIKey is PQCTWBSJQKDNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3O3/c1-6-10-4-8(3-9(16)5-15)12(18)7(2)13(10)20-14(19)11(6)17/h4,9,18H,3,5H2,1-2H3.
What are the key properties of 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one?
3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one has a molecular weight of 468.97 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(2,3-dibromopropyl)-7-hydroxy-4,8-dimethylchromen-2-one is sourced from PubChem (CID 10552252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).