(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one

C18H16O4 — CID 101179659

IUPAC(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H]1CC(=O)c2ccccc21
InChIInChI=1S/C18H16O4/c1-22-16-9-5-4-8-13(16)17(20)18(21)14-10-15(19)12-7-3-2-6-11(12)14/h2-9,14,18,21H,10H2,1H3/t14-,18+/m0/s1
InChIKeyIGUZTUFAPQWGEM-KBXCAEBGSA-N
MW296.32 g/mol
LogP2.61
Rot. Bonds4

About (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one

(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one (PubChem CID 101179659) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one
PubChem CID101179659
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one
SMILESCOc1ccccc1C(=O)[C@H](O)[C@H]1CC(=O)c2ccccc21
InChIInChI=1S/C18H16O4/c1-22-16-9-5-4-8-13(16)17(20)18(21)14-10-15(19)12-7-3-2-6-11(12)14/h2-9,14,18,21H,10H2,1H3/t14-,18+/m0/s1
InChIKeyIGUZTUFAPQWGEM-KBXCAEBGSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-cyclohexyl-2-hydroxy-1-(2-methoxyphenyl)ethanone
CID 103457383
2-methoxybenzoic acid;bis(propan-2-ol)
CID 130236181
4-methoxy-3-propan-2-yl-2,3-dihydroinden-1-one
CID 82076967
(3R)-3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2,3-dihydroinden-1-one
CID 51894203
(2S)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723757
(2R)-2-bromo-1-(2-methoxyphenyl)propan-1-one
CID 94723758
3-butan-2-yl-2,3-dihydroinden-1-one
CID 146549905
3-methoxy-2-(2-propan-2-yloxyphenyl)benzoic acid
CID 19594924
ethane;methyl 2-methoxybenzoate
CID 178037044
2-[4-(9H-fluoren-9-yl)piperazin-1-yl]-1-(2-methoxyphenyl)ethanone
CID 4226169
2-[2-(2-methoxyphenyl)phenyl]benzoic acid
CID 67896375
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-(2-methoxyphenyl)hexan-1-one
CID 118952443

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one?
The IUPAC name of (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one (CID 101179659) is (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one is COc1ccccc1C(=O)[C@H](O)[C@H]1CC(=O)c2ccccc21.
What is the InChIKey of (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one?
The InChIKey is IGUZTUFAPQWGEM-KBXCAEBGSA-N. The full InChI is InChI=1S/C18H16O4/c1-22-16-9-5-4-8-13(16)17(20)18(21)14-10-15(19)12-7-3-2-6-11(12)14/h2-9,14,18,21H,10H2,1H3/t14-,18+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one?
(3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one has a molecular weight of 296.32 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-hydroxy-2-(2-methoxyphenyl)-2-oxoethyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 101179659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).