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

C17H17BrO3 — CID 104949593

IUPAC(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1C
InChIInChI=1S/C17H17BrO3/c1-10-7-11(3-6-15(10)20-2)16-9-14(19)13-5-4-12(18)8-17(13)21-16/h3-8,14,16,19H,9H2,1-2H3/t14-,16?/m0/s1
InChIKeyKMUPAPHWAMFNBK-LBAUFKAWSA-N
MW349.22 g/mol
LogP4.32
Rot. Bonds2

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

(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 104949593) has the molecular formula C17H17BrO3 and a molecular weight of 349.22 g/mol. Its IUPAC name is (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID104949593
Molecular FormulaC17H17BrO3
Molecular Weight349.22 g/mol
Exact Mass348.04
IUPAC Name(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
SMILESCOc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1C
InChIInChI=1S/C17H17BrO3/c1-10-7-11(3-6-15(10)20-2)16-9-14(19)13-5-4-12(18)8-17(13)21-16/h3-8,14,16,19H,9H2,1-2H3/t14-,16?/m0/s1
InChIKeyKMUPAPHWAMFNBK-LBAUFKAWSA-N
XLogP4.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-7-bromo-2-(3-bromo-4-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 105404379
7-bromo-2-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714730
(4R)-2-(4-fluoro-3-methylphenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 104948583
5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
CID 104945739
(4R)-6-bromo-2-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104951447
(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
2-(3-bromo-4-chlorophenyl)-7-methoxy-3,4-dihydro-2H-chromen-4-ol
CID 114714248
2-(4-bromophenyl)-7-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 114715787
7-methoxy-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714356
7-bromo-2-(2-ethoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 114714756
(4S)-2-(5-bromo-2-methoxyphenyl)-6-fluoro-3,4-dihydro-2H-chromen-4-ol
CID 104948223

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol (CID 104949593) is (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is COc1ccc(C2C[C@H](O)c3ccc(Br)cc3O2)cc1C.
What is the InChIKey of (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is KMUPAPHWAMFNBK-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H17BrO3/c1-10-7-11(3-6-15(10)20-2)16-9-14(19)13-5-4-12(18)8-17(13)21-16/h3-8,14,16,19H,9H2,1-2H3/t14-,16?/m0/s1.
What are the key properties of (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol?
(4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 349.22 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-(4-methoxy-3-methylphenyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 104949593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).