[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

C24H21N3O5 — CID 126294302

IUPAC[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccc(C)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H21N3O5/c1-14-3-5-16(6-4-14)25-26-17-7-9-18(10-8-17)27-22(29)20-19-11-12-24(32-19,13-31-15(2)28)21(20)23(27)30/h3-12,19-21H,13H2,1-2H3/b26-25+/t19-,20-,21+,24-/m1/s1
InChIKeyDFFXCRSDAKDQRZ-BXLCFTNGSA-N
MW431.45 g/mol
LogP3.79
Rot. Bonds5

About [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate

[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (PubChem CID 126294302) has the molecular formula C24H21N3O5 and a molecular weight of 431.45 g/mol. Its IUPAC name is [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
PubChem CID126294302
Molecular FormulaC24H21N3O5
Molecular Weight431.45 g/mol
Exact Mass431.15
IUPAC Name[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
SMILESCC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccc(C)cc4)cc3)C(=O)[C@H]12
InChIInChI=1S/C24H21N3O5/c1-14-3-5-16(6-4-14)25-26-17-7-9-18(10-8-17)27-22(29)20-19-11-12-24(32-19,13-31-15(2)28)21(20)23(27)30/h3-12,19-21H,13H2,1-2H3/b26-25+/t19-,20-,21+,24-/m1/s1
InChIKeyDFFXCRSDAKDQRZ-BXLCFTNGSA-N
XLogP3.79
TPSA97.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[(3aS,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126294305
[2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 23938673
[(3aS,4R,7R,7aR)-2-(4-ethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126311922
[(3aR,4S,7R,7aR)-2-(3-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 51420728
[(3aR,4S,7R,7aR)-2-(3-iodophenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126283668
[(3aS,4S,7R,7aR)-1,3-dioxo-2-pyridin-3-yl-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126300697
(3aS,4R,7R,7aR)-7-methyl-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126301285
(2-methyl-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl)methyl acetate
CID 176825630
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126304367
ethyl 4-[(3aR,4S,7R,7aS)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoate
CID 715009
[(3aS,4R,7R,7aR)-2-(2,5-dimethoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126295405
benzyl N-[[(3aR,4S,7R,7aS)-2-(4-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl]carbamate
CID 1380980

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The IUPAC name of [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate (CID 126294302) is [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(/N=N/c4ccc(C)cc4)cc3)C(=O)[C@H]12.
What is the InChIKey of [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
The InChIKey is DFFXCRSDAKDQRZ-BXLCFTNGSA-N. The full InChI is InChI=1S/C24H21N3O5/c1-14-3-5-16(6-4-14)25-26-17-7-9-18(10-8-17)27-22(29)20-19-11-12-24(32-19,13-31-15(2)28)21(20)23(27)30/h3-12,19-21H,13H2,1-2H3/b26-25+/t19-,20-,21+,24-/m1/s1.
What are the key properties of [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate?
[(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate has a molecular weight of 431.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,7R,7aS)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate is sourced from PubChem (CID 126294302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).