(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one

C19H19BrO6 — CID 1107516

IUPAC(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCOc1cc(Br)c([C@@H]2OC(=O)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C19H19BrO6/c1-22-14-5-10-6-18(21)26-19(11(10)7-15(14)23-2)12-8-16(24-3)17(25-4)9-13(12)20/h5,7-9,19H,6H2,1-4H3/t19-/m1/s1
InChIKeyLNQBPWBNUKUHOQ-LJQANCHMSA-N
MW423.26 g/mol
LogP3.67
Rot. Bonds5

About (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one

(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (PubChem CID 1107516) has the molecular formula C19H19BrO6 and a molecular weight of 423.26 g/mol. Its IUPAC name is (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
PubChem CID1107516
Molecular FormulaC19H19BrO6
Molecular Weight423.26 g/mol
Exact Mass422.04
IUPAC Name(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one
SMILESCOc1cc(Br)c([C@@H]2OC(=O)Cc3cc(OC)c(OC)cc32)cc1OC
InChIInChI=1S/C19H19BrO6/c1-22-14-5-10-6-18(21)26-19(11(10)7-15(14)23-2)12-8-16(24-3)17(25-4)9-13(12)20/h5,7-9,19H,6H2,1-4H3/t19-/m1/s1
InChIKeyLNQBPWBNUKUHOQ-LJQANCHMSA-N
XLogP3.67
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6,7-diethoxy-1-(2-methoxyphenyl)-1,4-dihydroisochromen-3-one
CID 2948734
5-(2-bromo-4,5-dimethoxyphenyl)cyclohexane-1,3-dione
CID 81340636
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
CID 59025478
(4R)-4-(2-bromo-4,5-dimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184854
(4S)-6,7-dimethoxy-4-methyl-3,4-dihydro-1H-naphthalen-2-one
CID 129406280
5-(2-bromo-4,5-dimethoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 82997070
3,4-dibromo-2-(2,4,5-trimethoxyphenyl)-2H-furan-5-one
CID 102401380
2-(2-bromo-4,5-dimethoxyphenyl)-1,3-dithiane
CID 101064057
5-amino-6-(2-bromo-4,5-dimethoxyphenyl)piperidin-2-one
CID 64541449
4-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2955307
3-(2-bromo-4,5-dimethoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114229317
(4R)-4-(4-bromo-2,5-dimethoxyphenyl)-1,3-oxazinan-2-one
CID 171185345

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The IUPAC name of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one (CID 1107516) is (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one.
What is the SMILES notation for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The canonical SMILES for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is COc1cc(Br)c([C@@H]2OC(=O)Cc3cc(OC)c(OC)cc32)cc1OC.
What is the InChIKey of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
The InChIKey is LNQBPWBNUKUHOQ-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19BrO6/c1-22-14-5-10-6-18(21)26-19(11(10)7-15(14)23-2)12-8-16(24-3)17(25-4)9-13(12)20/h5,7-9,19H,6H2,1-4H3/t19-/m1/s1.
What are the key properties of (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one?
(1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one has a molecular weight of 423.26 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-bromo-4,5-dimethoxyphenyl)-6,7-dimethoxy-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 1107516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).