(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one

C18H19NO4 — CID 67689383

IUPAC(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C(CO)[C@H]2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C18H19NO4/c1-22-15-8-7-11(9-16(15)23-2)14(10-20)17-12-5-3-4-6-13(12)18(21)19-17/h3-9,14,17,20H,10H2,1-2H3,(H,19,21)/t14?,17-/m0/s1
InChIKeyJJAFSVHMPHJKRP-JRZJBTRGSA-N
MW313.35 g/mol
LogP2.26
Rot. Bonds5

About (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one

(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one (PubChem CID 67689383) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one
PubChem CID67689383
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(C(CO)[C@H]2NC(=O)c3ccccc32)cc1OC
InChIInChI=1S/C18H19NO4/c1-22-15-8-7-11(9-16(15)23-2)14(10-20)17-12-5-3-4-6-13(12)18(21)19-17/h3-9,14,17,20H,10H2,1-2H3,(H,19,21)/t14?,17-/m0/s1
InChIKeyJJAFSVHMPHJKRP-JRZJBTRGSA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-3-(3-oxo-1,2-dihydroisoindol-1-yl)propanamide
CID 87559322
3-(3-cyclopentyloxy-4-methoxyphenyl)-N-hydroxy-3-(3-oxo-1,2-dihydroisoindol-1-yl)propanamide
CID 87559865
3-[3-(3,4-dimethoxyphenyl)-1-methoxypropyl]-2,3-dihydroisoindol-1-one
CID 21460539
2-(3,4-dimethoxyphenyl)-2-piperidin-4-ylethanol
CID 116825142
N-[1-(3,4-dimethoxyphenyl)-2-methylpropyl]-2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)acetamide
CID 110209782
2-(3,4-dimethoxyphenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170895527
2-[4-[2-[4-[1,3-dihydroxy-2-(2-methoxyphenoxy)propyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 132938044
2-(3-chloro-4-methoxyphenyl)-2-cyclopropylethanol
CID 82081026
(S)-(3,4-dimethoxyphenyl)-phenylmethanol
CID 7154230
N-[(2,6-dimethoxyphenyl)methyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95126376
(2S)-3-[(2S)-butan-2-yl]-2-(3,4-dimethoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008031
2-[1-[(3,4-dimethoxyphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-(2-hydroxy-1-phenylethyl)acetamide
CID 162946269

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one (CID 67689383) is (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one is COc1ccc(C(CO)[C@H]2NC(=O)c3ccccc32)cc1OC.
What is the InChIKey of (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one?
The InChIKey is JJAFSVHMPHJKRP-JRZJBTRGSA-N. The full InChI is InChI=1S/C18H19NO4/c1-22-15-8-7-11(9-16(15)23-2)14(10-20)17-12-5-3-4-6-13(12)18(21)19-17/h3-9,14,17,20H,10H2,1-2H3,(H,19,21)/t14?,17-/m0/s1.
What are the key properties of (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one?
(3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one has a molecular weight of 313.35 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 67689383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).