(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

C26H23NO3 — CID 134959529

IUPAC(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
SMILESCOc1ccc(C(=O)C[C@@H]2c3cc4c(cc3C(=O)N2c2ccccc2)CCC4)cc1
InChIInChI=1S/C26H23NO3/c1-30-21-12-10-17(11-13-21)25(28)16-24-22-14-18-6-5-7-19(18)15-23(22)26(29)27(24)20-8-3-2-4-9-20/h2-4,8-15,24H,5-7,16H2,1H3/t24-/m1/s1
InChIKeyYOFSEYRWDSBHMC-XMMPIXPASA-N
MW397.47 g/mol
LogP5.16
Rot. Bonds5

About (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one

(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one (PubChem CID 134959529) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
PubChem CID134959529
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one
SMILESCOc1ccc(C(=O)C[C@@H]2c3cc4c(cc3C(=O)N2c2ccccc2)CCC4)cc1
InChIInChI=1S/C26H23NO3/c1-30-21-12-10-17(11-13-21)25(28)16-24-22-14-18-6-5-7-19(18)15-23(22)26(29)27(24)20-8-3-2-4-9-20/h2-4,8-15,24H,5-7,16H2,1H3/t24-/m1/s1
InChIKeyYOFSEYRWDSBHMC-XMMPIXPASA-N
XLogP5.16
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one with MolForge

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Related Compounds

2-[2-(4-methoxyphenyl)-2-oxoethyl]cyclopentan-1-one
CID 14381769
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
5-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-1,3-diphenyl-2-sulfanylideneimidazolidin-4-one
CID 3815704
(4E)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-1-(4-methoxyphenyl)-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108606538
benzyl 2-(5-methyl-3-oxo-2-phenyl-1H-isoindol-1-yl)acetate
CID 102261839
2-[(1R)-3-oxo-2-phenyl-1H-isoindol-1-yl]acetic acid
CID 92980378
CID 11494152
CID 11494152
2-[(2R,3R)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102597639
2-[4-[(3Z)-3-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 108665758
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
1-(4-methoxybenzoyl)-4-phenylpyrrolidin-2-one
CID 3537198
2-[1-(3,4-dimethoxyphenyl)pyrrolidin-2-yl]-1-(4-methoxyphenyl)ethanone
CID 141157601

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The IUPAC name of (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one (CID 134959529) is (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one.
What is the SMILES notation for (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The canonical SMILES for (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one is COc1ccc(C(=O)C[C@@H]2c3cc4c(cc3C(=O)N2c2ccccc2)CCC4)cc1.
What is the InChIKey of (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
The InChIKey is YOFSEYRWDSBHMC-XMMPIXPASA-N. The full InChI is InChI=1S/C26H23NO3/c1-30-21-12-10-17(11-13-21)25(28)16-24-22-14-18-6-5-7-19(18)15-23(22)26(29)27(24)20-8-3-2-4-9-20/h2-4,8-15,24H,5-7,16H2,1H3/t24-/m1/s1.
What are the key properties of (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one?
(3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one has a molecular weight of 397.47 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-methoxyphenyl)-2-oxoethyl]-2-phenyl-3,5,6,7-tetrahydrocyclopenta[f]isoindol-1-one is sourced from PubChem (CID 134959529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).