(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C17H16ClNO4 — CID 7741188

IUPAC(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14+
InChIKeyIOJRNVCZOAGSTC-OKILXGFUSA-N
MW333.77 g/mol
LogP2.59
Rot. Bonds4

About (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7741188) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7741188
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14+
InChIKeyIOJRNVCZOAGSTC-OKILXGFUSA-N
XLogP2.59
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097933
naphthalen-2-yl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7926836
[4-(4-cyanophenyl)phenyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8961360
[(E)-[amino-(4-chlorophenyl)methylidene]amino] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8816500
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 8815654
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7645365
dimethyl 5-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyloxy]benzene-1,3-dicarboxylate
CID 8892830
(2,3,6-trimethylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7700403
(4-methyl-2-oxochromen-7-yl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 9097907
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7741188) is (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)Oc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is IOJRNVCZOAGSTC-OKILXGFUSA-N. The full InChI is InChI=1S/C17H16ClNO4/c18-11-5-7-12(8-6-11)23-15(20)9-10-19-16(21)13-3-1-2-4-14(13)17(19)22/h1-2,5-8,13-14H,3-4,9-10H2/t13-,14+.
What are the key properties of (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 333.77 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7741188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).