(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol

C17H17BrO2 — CID 104951129

IUPAC(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1cc(C)cc(C2C[C@H](O)c3cc(Br)ccc3O2)c1
InChIInChI=1S/C17H17BrO2/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-8,15,17,19H,9H2,1-2H3/t15-,17?/m0/s1
InChIKeyVKHASPHQQIBDRF-MYJWUSKBSA-N
MW333.23 g/mol
LogP4.62
Rot. Bonds1

About (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104951129) has the molecular formula C17H17BrO2 and a molecular weight of 333.23 g/mol. Its IUPAC name is (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104951129
Molecular FormulaC17H17BrO2
Molecular Weight333.23 g/mol
Exact Mass332.04
IUPAC Name(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1cc(C)cc(C2C[C@H](O)c3cc(Br)ccc3O2)c1
InChIInChI=1S/C17H17BrO2/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-8,15,17,19H,9H2,1-2H3/t15-,17?/m0/s1
InChIKeyVKHASPHQQIBDRF-MYJWUSKBSA-N
XLogP4.62
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714427
(4R)-6-chloro-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949116
(4S)-2-(3,5-dimethylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948056
(4S)-6-bromo-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951295
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
(4S)-6-bromo-2-(4-methylsulfanylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951096
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730
6-bromo-2-(3,4-dichlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715570
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(4S)-6-bromo-2-[4-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-ol
CID 104951173
(4R)-6-bromo-2-(4-chloro-3-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951446
6-bromo-2-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 103571234

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 104951129) is (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol is Cc1cc(C)cc(C2C[C@H](O)c3cc(Br)ccc3O2)c1.
What is the InChIKey of (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is VKHASPHQQIBDRF-MYJWUSKBSA-N. The full InChI is InChI=1S/C17H17BrO2/c1-10-5-11(2)7-12(6-10)17-9-15(19)14-8-13(18)3-4-16(14)20-17/h3-8,15,17,19H,9H2,1-2H3/t15-,17?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 333.23 g/mol, XLogP of 4.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(3,5-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104951129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).