(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C24H23NO4 — CID 1217728

IUPAC(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@@H](C)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H23NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h3-4,7-14,16,20-21H,5-6H2,1-2H3/t16-,20-,21+/m1/s1
InChIKeyKHBTXMRNMPYDIX-HBGVWJBISA-N
MW389.45 g/mol
LogP4.10
Rot. Bonds5

About (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 1217728) has the molecular formula C24H23NO4 and a molecular weight of 389.45 g/mol. Its IUPAC name is (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID1217728
Molecular FormulaC24H23NO4
Molecular Weight389.45 g/mol
Exact Mass389.16
IUPAC Name(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(C(=O)[C@@H](C)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1
InChIInChI=1S/C24H23NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h3-4,7-14,16,20-21H,5-6H2,1-2H3/t16-,20-,21+/m1/s1
InChIKeyKHBTXMRNMPYDIX-HBGVWJBISA-N
XLogP4.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2292312
(3aR,7aR)-2-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7375675
(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11892042
(3aS,7aS)-2-[4-[2-(4-methylphenyl)-2-oxoethoxy]phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7275537
(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893207
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6923576
2-[4-(4-methylphenyl)sulfanylphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 4283372
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 1217728) is (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(C(=O)[C@@H](C)Oc2ccc(N3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)cc1.
What is the InChIKey of (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KHBTXMRNMPYDIX-HBGVWJBISA-N. The full InChI is InChI=1S/C24H23NO4/c1-15-7-9-17(10-8-15)22(26)16(2)29-19-13-11-18(12-14-19)25-23(27)20-5-3-4-6-21(20)24(25)28/h3-4,7-14,16,20-21H,5-6H2,1-2H3/t16-,20-,21+/m1/s1.
What are the key properties of (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 389.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[4-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 1217728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).