(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one

C19H15Br3O5 — CID 155550552

IUPAC(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one
SMILESCOC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2ccc(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H15Br3O5/c1-25-14-4-3-9(5-11(14)20)6-15-16(18(26-2)19(24)27-15)10-7-12(21)17(23)13(22)8-10/h3-5,7-8,15,23H,6H2,1-2H3/t15-/m0/s1
InChIKeyLGSRZDYSTQXUQL-HNNXBMFYSA-N
MW563.04 g/mol
LogP5.21
Rot. Bonds5

About (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one

(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one (PubChem CID 155550552) has the molecular formula C19H15Br3O5 and a molecular weight of 563.04 g/mol. Its IUPAC name is (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one
PubChem CID155550552
Molecular FormulaC19H15Br3O5
Molecular Weight563.04 g/mol
Exact Mass559.85
IUPAC Name(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one
SMILESCOC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2ccc(OC)c(Br)c2)OC1=O
InChIInChI=1S/C19H15Br3O5/c1-25-14-4-3-9(5-11(14)20)6-15-16(18(26-2)19(24)27-15)10-7-12(21)17(23)13(22)8-10/h3-5,7-8,15,23H,6H2,1-2H3/t15-/m0/s1
InChIKeyLGSRZDYSTQXUQL-HNNXBMFYSA-N
XLogP5.21
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.04
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one?
The IUPAC name of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one (CID 155550552) is (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one is COC1=C(c2cc(Br)c(O)c(Br)c2)[C@H](Cc2ccc(OC)c(Br)c2)OC1=O.
What is the InChIKey of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one?
The InChIKey is LGSRZDYSTQXUQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H15Br3O5/c1-25-14-4-3-9(5-11(14)20)6-15-16(18(26-2)19(24)27-15)10-7-12(21)17(23)13(22)8-10/h3-5,7-8,15,23H,6H2,1-2H3/t15-/m0/s1.
What are the key properties of (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one?
(2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one has a molecular weight of 563.04 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dibromo-4-hydroxyphenyl)-4-methoxy-2H-furan-5-one is sourced from PubChem (CID 155550552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).