(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one

C17H15BrO4 — CID 10248122

IUPAC(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@H]2OC(=O)c3c(OC)cccc3[C@@H]2Br)cc1
InChIInChI=1S/C17H15BrO4/c1-20-11-8-6-10(7-9-11)16-15(18)12-4-3-5-13(21-2)14(12)17(19)22-16/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyWCQICZZSDAHVJQ-JKSUJKDBSA-N
MW363.21 g/mol
LogP4.05
Rot. Bonds3

About (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one

(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one (PubChem CID 10248122) has the molecular formula C17H15BrO4 and a molecular weight of 363.21 g/mol. Its IUPAC name is (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
PubChem CID10248122
Molecular FormulaC17H15BrO4
Molecular Weight363.21 g/mol
Exact Mass362.02
IUPAC Name(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc([C@H]2OC(=O)c3c(OC)cccc3[C@@H]2Br)cc1
InChIInChI=1S/C17H15BrO4/c1-20-11-8-6-10(7-9-11)16-15(18)12-4-3-5-13(21-2)14(12)17(19)22-16/h3-9,15-16H,1-2H3/t15-,16+/m0/s1
InChIKeyWCQICZZSDAHVJQ-JKSUJKDBSA-N
XLogP4.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.21
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-2-(2-methoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 11817711
2-(2,3-dimethoxyphenyl)-3-(4-methoxyphenyl)oxirane
CID 101113332
(2S,3R,4R,5S)-3,4-bis(2-methoxyphenyl)-2,5-bis(4-methoxyphenyl)oxolane
CID 139093397
7-methoxy-3-(5-methoxy-1H-indol-2-yl)-3H-2-benzofuran-1-one
CID 67917970
(4S,5S)-5-(4-methoxyphenyl)-4-methyl-3-methylideneoxolan-2-one
CID 101402507
3-bromo-7-methoxy-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 150666974
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
N-(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)formamide
CID 134845453
7-methoxy-3-(4-methoxyphenyl)-4-methyl-3,4-dihydroisochromen-1-one
CID 135033304
8-methoxy-4-methyl-4H-isochromene-1,3-dione
CID 11790367
(4-methoxy-3-oxo-1H-2-benzofuran-1-yl)-triphenylphosphanium bromide
CID 11613087
4-acetyl-8-methoxy-4H-isochromene-1,3-dione
CID 121010360

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one (CID 10248122) is (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one is COc1ccc([C@H]2OC(=O)c3c(OC)cccc3[C@@H]2Br)cc1.
What is the InChIKey of (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one?
The InChIKey is WCQICZZSDAHVJQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H15BrO4/c1-20-11-8-6-10(7-9-11)16-15(18)12-4-3-5-13(21-2)14(12)17(19)22-16/h3-9,15-16H,1-2H3/t15-,16+/m0/s1.
What are the key properties of (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one?
(3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one has a molecular weight of 363.21 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-bromo-8-methoxy-3-(4-methoxyphenyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 10248122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).