(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone

C18H17BrO5 — CID 124891289

IUPAC(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone
SMILESCOc1cccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1
InChIInChI=1S/C18H17BrO5/c1-21-11-6-4-5-10(7-11)17-18(24-17)16(20)12-8-14(22-2)15(23-3)9-13(12)19/h4-9,17-18H,1-3H3/t17-,18-/m1/s1
InChIKeyNRUMQCOWAWWCCF-QZTJIDSGSA-N
MW393.23 g/mol
LogP3.80
Rot. Bonds6

About (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone

(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone (PubChem CID 124891289) has the molecular formula C18H17BrO5 and a molecular weight of 393.23 g/mol. Its IUPAC name is (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone
PubChem CID124891289
Molecular FormulaC18H17BrO5
Molecular Weight393.23 g/mol
Exact Mass392.03
IUPAC Name(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone
SMILESCOc1cccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1
InChIInChI=1S/C18H17BrO5/c1-21-11-6-4-5-10(7-11)17-18(24-17)16(20)12-8-14(22-2)15(23-3)9-13(12)19/h4-9,17-18H,1-3H3/t17-,18-/m1/s1
InChIKeyNRUMQCOWAWWCCF-QZTJIDSGSA-N
XLogP3.80
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.23
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4,5-dimethoxyphenyl)-[3-(3-methoxyphenyl)oxiran-2-yl]methanone
CID 91973384
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
(2S,3S)-3-(3-methoxyphenyl)oxirane-2-carboxylic acid
CID 95212337
(2-bromo-3,4,5-trimethoxyphenyl)-[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]methanone
CID 124891664
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3S)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)oxiran-2-yl]methanone
CID 124891076
[(2S,3R)-3-(3,4-dimethoxyphenyl)oxiran-2-yl]-[4-methoxy-2-(methoxymethoxy)phenyl]methanone
CID 14539344
[3-[3-(3-methoxyphenyl)oxiran-2-yl]phenyl] acetate
CID 54059922
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
(2-methylphenyl)-[(2S,3S)-3-phenyloxiran-2-yl]methanone
CID 94036635
methyl (2R,3S)-3-(3,4-dimethoxyphenyl)oxirane-2-carboxylate
CID 15262478
1-(2-bromo-4,5-dimethoxyphenyl)-2-(4-methoxypyridin-1-ium-1-yl)ethanone bromide
CID 53344106
1-(2-bromo-4,5-dimethoxyphenyl)prop-2-yn-1-one
CID 142747640

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone?
The IUPAC name of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone (CID 124891289) is (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone.
What is the SMILES notation for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone?
The canonical SMILES for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone is COc1cccc([C@H]2O[C@@H]2C(=O)c2cc(OC)c(OC)cc2Br)c1.
What is the InChIKey of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone?
The InChIKey is NRUMQCOWAWWCCF-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H17BrO5/c1-21-11-6-4-5-10(7-11)17-18(24-17)16(20)12-8-14(22-2)15(23-3)9-13(12)19/h4-9,17-18H,1-3H3/t17-,18-/m1/s1.
What are the key properties of (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone?
(2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone has a molecular weight of 393.23 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4,5-dimethoxyphenyl)-[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]methanone is sourced from PubChem (CID 124891289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).