(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C18H16ClNO5 — CID 7499908

IUPAC(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](C3OCCO3)(O1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H16ClNO5/c1-17-6-7-18(25-17,16-23-8-9-24-16)13-12(17)14(21)20(15(13)22)11-4-2-10(19)3-5-11/h2-7,12-13,16H,8-9H2,1H3/t12-,13+,17-,18+/m0/s1
InChIKeyAFUTYJFLORCQMP-RUZGCFLTSA-N
MW361.78 g/mol
LogP1.92
Rot. Bonds2

About (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 7499908) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID7499908
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@@](C3OCCO3)(O1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H16ClNO5/c1-17-6-7-18(25-17,16-23-8-9-24-16)13-12(17)14(21)20(15(13)22)11-4-2-10(19)3-5-11/h2-7,12-13,16H,8-9H2,1H3/t12-,13+,17-,18+/m0/s1
InChIKeyAFUTYJFLORCQMP-RUZGCFLTSA-N
XLogP1.92
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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,7aR)-2-(4-chlorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197959
(3aS,4S,7S,7aR)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 50897642
(3aS,4R,7R,7aS)-4,7-dimethyl-2-(4-methylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721915
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721906
(3aR,4S,7S,7aS)-4,7-dimethyl-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99721737
(3aR,4R,7S,7aR)-4,7-dimethyl-2-(4-phenylphenyl)-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 7030838
(3aS,4R,7R,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 100811320
4-[(3aS,4R,7R,7aR)-4,7-dimethyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzonitrile
CID 100811350
(3aS,4R,7R,7aS)-7-(1,3-dioxolan-2-yl)-2-[4-[(4-methylphenyl)diazenyl]phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126291211
(3aS,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(1,3-dioxolan-2-yl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126283474
(3aS,4R,7S,7aS)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 6979281

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 7499908) is (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@@](C3OCCO3)(O1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is AFUTYJFLORCQMP-RUZGCFLTSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-17-6-7-18(25-17,16-23-8-9-24-16)13-12(17)14(21)20(15(13)22)11-4-2-10(19)3-5-11/h2-7,12-13,16H,8-9H2,1H3/t12-,13+,17-,18+/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 361.78 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(4-chlorophenyl)-4-(1,3-dioxolan-2-yl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 7499908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).