(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C27H23NO3 — CID 129428100

IUPAC(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c1-31-21-14-12-20(13-15-21)28-26(29)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(28)30)19-10-6-3-7-11-19/h2-17,22-25H,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyLXUKXGWYVAEBLK-CXSMSNRLSA-N
MW409.49 g/mol
LogP4.94
Rot. Bonds4

About (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 129428100) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID129428100
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1
InChIInChI=1S/C27H23NO3/c1-31-21-14-12-20(13-15-21)28-26(29)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(28)30)19-10-6-3-7-11-19/h2-17,22-25H,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyLXUKXGWYVAEBLK-CXSMSNRLSA-N
XLogP4.94
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
(3aR,4R,7S,7aS)-2-[4-(4-methylphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126091167
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124775903
(2R,6S,7S,9R,13S,14S)-4,11-bis(4-methoxyphenyl)-7,14-diphenyl-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 124719118
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
(3aS,4S,7S,7aR)-2-(4-pentoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 163140584
(3aR,4R,7S,7aS)-2-(4-fluorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7238002
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11915068
(1R,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541211
17-(4-methoxyphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3097565

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 129428100) is (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H](c2ccccc2)C=C[C@H]3c2ccccc2)cc1.
What is the InChIKey of (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LXUKXGWYVAEBLK-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H23NO3/c1-31-21-14-12-20(13-15-21)28-26(29)24-22(18-8-4-2-5-9-18)16-17-23(25(24)27(28)30)19-10-6-3-7-11-19/h2-17,22-25H,1H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 409.49 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 129428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).