6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one

C18H17BrO2 — CID 114674444

IUPAC6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)c1ccc(C2CC(=O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(20)15-9-14(19)7-8-17(15)21-18/h3-9,11,18H,10H2,1-2H3
InChIKeyQUTNDTCZNGSOET-UHFFFAOYSA-N
MW345.24 g/mol
LogP5.28
Rot. Bonds2

About 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one

6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one (PubChem CID 114674444) has the molecular formula C18H17BrO2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
PubChem CID114674444
Molecular FormulaC18H17BrO2
Molecular Weight345.24 g/mol
Exact Mass344.04
IUPAC Name6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
SMILESCC(C)c1ccc(C2CC(=O)c3cc(Br)ccc3O2)cc1
InChIInChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(20)15-9-14(19)7-8-17(15)21-18/h3-9,11,18H,10H2,1-2H3
InChIKeyQUTNDTCZNGSOET-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one
CID 114673396
(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551
6-bromo-2-(3,4,5-trifluorophenyl)-2,3-dihydrochromen-4-one
CID 114674398
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
6-bromo-2-(3-iodophenyl)-2,3-dihydrochromen-4-one
CID 114283242
6-bromo-2-(3-chloro-5-fluorophenyl)-2,3-dihydrochromen-4-one
CID 114674428
(2R)-6-bromo-2-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 40901085
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
6-bromo-2-(2-bromo-4-chlorophenyl)-2,3-dihydrochromen-4-one
CID 114674168
7-bromo-2-(4-ethylphenyl)-2,3-dihydrochromen-4-one
CID 114673270
6-bromo-2-(1-propylpyrazol-4-yl)-2,3-dihydrochromen-4-one
CID 103573834
6-bromo-2-(4-bromo-5-methylthiophen-2-yl)-2,3-dihydrochromen-4-one
CID 102846052

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one (CID 114674444) is 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one is CC(C)c1ccc(C2CC(=O)c3cc(Br)ccc3O2)cc1.
What is the InChIKey of 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is QUTNDTCZNGSOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO2/c1-11(2)12-3-5-13(6-4-12)18-10-16(20)15-9-14(19)7-8-17(15)21-18/h3-9,11,18H,10H2,1-2H3.
What are the key properties of 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one?
6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 345.24 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-propan-2-ylphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 114674444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).