3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

C17H17BrO3 — CID 54689696

IUPAC3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESCc1cc(Br)cc(C)c1-c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C17H17BrO3/c1-9-7-11(18)8-10(2)14(9)15-16(19)12-5-3-4-6-13(12)21-17(15)20/h7-8,19H,3-6H2,1-2H3
InChIKeyVEVVJNFISCLDLS-UHFFFAOYSA-N
MW349.22 g/mol
LogP4.27
Rot. Bonds1

About 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 54689696) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
PubChem CID54689696
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESCc1cc(Br)cc(C)c1-c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C17H17BrO3/c1-9-7-11(18)8-10(2)14(9)15-16(19)12-5-3-4-6-13(12)21-17(15)20/h7-8,19H,3-6H2,1-2H3
InChIKeyVEVVJNFISCLDLS-UHFFFAOYSA-N
XLogP4.27
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (CID 54689696) is 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is Cc1cc(Br)cc(C)c1-c1c(O)c2c(oc1=O)CCCC2.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is VEVVJNFISCLDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-9-7-11(18)8-10(2)14(9)15-16(19)12-5-3-4-6-13(12)21-17(15)20/h7-8,19H,3-6H2,1-2H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 349.22 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 54689696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).