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

C25H25NO3 — CID 7029646

IUPAC(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2/t20-,21-,22+,23+/m0/s1
InChIKeyOUBIGLZJPLNSOY-MYDTUXCISA-N
MW387.48 g/mol
LogP3.93
Rot. Bonds7

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

(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 7029646) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID7029646
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2/t20-,21-,22+,23+/m0/s1
InChIKeyOUBIGLZJPLNSOY-MYDTUXCISA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-4,7-diphenyl-2-prop-2-enyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 691934
(1S,2S,3S,7R,8S,9S,10R,14S)-5,12-bis(2-prop-2-enoxyethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 99720728
2-[(3aR,4R,7R,7aR)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-enylazanium
CID 129430817
(3aS,4R,7S,7aS)-2-(3-hydroxypropyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7031714
(3aR,4S,7S,7aR)-2-benzyl-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99734182
(3aR,4S,7S,7aR)-2-[2-(4-chlorophenyl)ethyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 40899215
2-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-dimethyl-prop-2-ynylazanium
CID 124628669
(3aR,4S,7S,7aR)-2-[(4-fluorophenyl)methyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11890761
2-[(3aR,4R,7S,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]ethyl-(2-amino-2-oxoethyl)-dimethylazanium
CID 98054387
(3aR,4S,7R,7aS)-2-(4-iodophenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1127481
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 7029646) is (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C=CCOCCN1C(=O)[C@H]2[C@H](C1=O)[C@H](c1ccccc1)C=C[C@H]2c1ccccc1.
What is the InChIKey of (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is OUBIGLZJPLNSOY-MYDTUXCISA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-16-29-17-15-26-24(27)22-20(18-9-5-3-6-10-18)13-14-21(23(22)25(26)28)19-11-7-4-8-12-19/h2-14,20-23H,1,15-17H2/t20-,21-,22+,23+/m0/s1.
What are the key properties of (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 387.48 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aR)-4,7-diphenyl-2-(2-prop-2-enoxyethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 7029646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).