(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol

C16H14Br2O2 — CID 105404379

IUPAC(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1Br
InChIInChI=1S/C16H14Br2O2/c1-9-2-3-10(6-13(9)18)15-8-14(19)12-5-4-11(17)7-16(12)20-15/h2-7,14-15,19H,8H2,1H3/t14-,15?/m0/s1
InChIKeyPDZSTWIVMJFAFY-MLCCFXAWSA-N
MW398.09 g/mol
LogP5.08
Rot. Bonds1

About (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol

(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 105404379) has the molecular formula C16H14Br2O2 and a molecular weight of 398.09 g/mol. Its IUPAC name is (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID105404379
Molecular FormulaC16H14Br2O2
Molecular Weight398.09 g/mol
Exact Mass395.94
IUPAC Name(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1Br
InChIInChI=1S/C16H14Br2O2/c1-9-2-3-10(6-13(9)18)15-8-14(19)12-5-4-11(17)7-16(12)20-15/h2-7,14-15,19H,8H2,1H3/t14-,15?/m0/s1
InChIKeyPDZSTWIVMJFAFY-MLCCFXAWSA-N
XLogP5.08
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.09
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404380
(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949593
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730
(4S)-7-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-ol
CID 106534714
7-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-ol
CID 114714674
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
2-(4-bromophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715787
7-fluoro-2-(3-fluoro-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114715884
(4R)-7-bromo-2-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104949397
(4R)-2-(1,3-benzodioxol-5-yl)-6-bromo-3,4-dihydro-2H-chromen-4-ol
CID 104951434
(4S)-7-bromo-2-(4,5-dibromothiophen-2-yl)-3,4-dihydro-2H-chromen-4-ol
CID 102846006
2-(3-bromo-4-chlorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714248

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 105404379) is (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is Cc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1Br.
What is the InChIKey of (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is PDZSTWIVMJFAFY-MLCCFXAWSA-N. The full InChI is InChI=1S/C16H14Br2O2/c1-9-2-3-10(6-13(9)18)15-8-14(19)12-5-4-11(17)7-16(12)20-15/h2-7,14-15,19H,8H2,1H3/t14-,15?/m0/s1.
What are the key properties of (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 398.09 g/mol, XLogP of 5.08, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 105404379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).