(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one

C16H13Br3O4 — CID 155546077

IUPAC(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one
SMILESCOc1ccc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C16H13Br3O4/c1-23-14-3-2-8(4-10(14)17)5-13(20)15(21)9-6-11(18)16(22)12(19)7-9/h2-4,6-7,13,20,22H,5H2,1H3/t13-/m0/s1
InChIKeyYUBVXSGRPWZEAH-ZDUSSCGKSA-N
MW508.99 g/mol
LogP4.47
Rot. Bonds5

About (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one

(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one (PubChem CID 155546077) has the molecular formula C16H13Br3O4 and a molecular weight of 508.99 g/mol. Its IUPAC name is (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one.

Molecular Properties

Compound Name(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one
PubChem CID155546077
Molecular FormulaC16H13Br3O4
Molecular Weight508.99 g/mol
Exact Mass505.84
IUPAC Name(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one
SMILESCOc1ccc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br
InChIInChI=1S/C16H13Br3O4/c1-23-14-3-2-8(4-10(14)17)5-13(20)15(21)9-6-11(18)16(22)12(19)7-9/h2-4,6-7,13,20,22H,5H2,1H3/t13-/m0/s1
InChIKeyYUBVXSGRPWZEAH-ZDUSSCGKSA-N
XLogP4.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.99
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one?
The IUPAC name of (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one (CID 155546077) is (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one.
What is the SMILES notation for (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one?
The canonical SMILES for (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one is COc1ccc(C[C@H](O)C(=O)c2cc(Br)c(O)c(Br)c2)cc1Br.
What is the InChIKey of (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one?
The InChIKey is YUBVXSGRPWZEAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H13Br3O4/c1-23-14-3-2-8(4-10(14)17)5-13(20)15(21)9-6-11(18)16(22)12(19)7-9/h2-4,6-7,13,20,22H,5H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one?
(2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one has a molecular weight of 508.99 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-bromo-4-methoxyphenyl)-1-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxypropan-1-one is sourced from PubChem (CID 155546077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).