(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol

C16H15BrO2 — CID 105404380

IUPAC(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(C2C[C@H](O)c3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrO2/c1-10-6-7-11(8-13(10)17)16-9-14(18)12-4-2-3-5-15(12)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1
InChIKeyGRQKSBKLDNRAHQ-LBAUFKAWSA-N
MW319.20 g/mol
LogP4.31
Rot. Bonds1

About (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 105404380) has the molecular formula C16H15BrO2 and a molecular weight of 319.20 g/mol. Its IUPAC name is (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID105404380
Molecular FormulaC16H15BrO2
Molecular Weight319.20 g/mol
Exact Mass318.03
IUPAC Name(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(C2C[C@H](O)c3ccccc3O2)cc1Br
InChIInChI=1S/C16H15BrO2/c1-10-6-7-11(8-13(10)17)16-9-14(18)12-4-2-3-5-15(12)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1
InChIKeyGRQKSBKLDNRAHQ-LBAUFKAWSA-N
XLogP4.31
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
(4S)-2-(3-bromo-4-chlorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949823
2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715039
2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714953
(2S,4S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 11277233
2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 72766058
(2S,4R)-2-phenyl-3,4-dihydro-2H-chromen-4-ol
CID 6923720
2-(3-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715024
(4R)-2-(7-bromo-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-4-ol
CID 104950227
(2R,4R)-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 92935775
(4R)-2-(2,4-dimethylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104950234
2-(4-bromo-3-methylphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114714057

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 105404380) is (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is Cc1ccc(C2C[C@H](O)c3ccccc3O2)cc1Br.
What is the InChIKey of (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is GRQKSBKLDNRAHQ-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H15BrO2/c1-10-6-7-11(8-13(10)17)16-9-14(18)12-4-2-3-5-15(12)19-16/h2-8,14,16,18H,9H2,1H3/t14-,16?/m0/s1.
What are the key properties of (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 319.20 g/mol, XLogP of 4.31, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 105404380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).