(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one

C19H19NO5 — CID 164681151

IUPAC(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)N[C@H]2CC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-23-15-9-12-13(10-14(21)11-7-5-4-6-8-11)20-19(22)16(12)18(25-3)17(15)24-2/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyMASRHKFTBUNCBF-ZDUSSCGKSA-N
MW341.36 g/mol
LogP2.77
Rot. Bonds6

About (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one

(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one (PubChem CID 164681151) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one
PubChem CID164681151
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one
SMILESCOc1cc2c(c(OC)c1OC)C(=O)N[C@H]2CC(=O)c1ccccc1
InChIInChI=1S/C19H19NO5/c1-23-15-9-12-13(10-14(21)11-7-5-4-6-8-11)20-19(22)16(12)18(25-3)17(15)24-2/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1
InChIKeyMASRHKFTBUNCBF-ZDUSSCGKSA-N
XLogP2.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-6-methoxy-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681160
3-phenacyl-2,3-dihydroisoindol-1-one
CID 10857928
1-phenyl-2-(2,3,4-trimethoxyphenyl)ethanone
CID 10108046
1,5-diphenyl-3-(3,4,5-trimethoxyphenyl)pentane-1,5-dione
CID 2731026
(3S)-4-fluoro-3-phenacyl-2,3-dihydroisoindol-1-one
CID 164681162
(3S)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681170
5-phenacylimidazolidine-2,4-dione
CID 15716927
(3S)-3-[2-(4-chlorophenyl)-2-oxoethyl]-2,3-dihydroisoindol-1-one
CID 164681172
3-[2,3-dimethoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]imino-1-phenylpropan-1-one
CID 123737865
N-[(2,6-dimethoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126376
N-cyclopropyl-N-[2-(3,4,5-trimethoxyphenyl)ethyl]benzamide
CID 113095969
(3,4,5,14,15,16-hexamethoxy-9,10-dimethyl-8-tricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaenyl) benzoate
CID 102004694

Frequently Asked Questions

What is the IUPAC name of (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The IUPAC name of (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one (CID 164681151) is (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one is COc1cc2c(c(OC)c1OC)C(=O)N[C@H]2CC(=O)c1ccccc1.
What is the InChIKey of (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
The InChIKey is MASRHKFTBUNCBF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19NO5/c1-23-15-9-12-13(10-14(21)11-7-5-4-6-8-11)20-19(22)16(12)18(25-3)17(15)24-2/h4-9,13H,10H2,1-3H3,(H,20,22)/t13-/m0/s1.
What are the key properties of (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one?
(3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one has a molecular weight of 341.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,6,7-trimethoxy-3-phenacyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 164681151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).