(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C17H18ClNO4 — CID 78777163

IUPAC(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO4/c18-11-4-3-5-12(10-11)23-15(20)8-9-19-16(21)13-6-1-2-7-14(13)17(19)22/h3-5,10,13-14H,1-2,6-9H2
InChIKeyUXNBILOIKRXSKH-UHFFFAOYSA-N
MW335.79 g/mol
LogP2.81
Rot. Bonds4

About (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 78777163) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID78777163
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)C2CCCCC2C1=O)Oc1cccc(Cl)c1
InChIInChI=1S/C17H18ClNO4/c18-11-4-3-5-12(10-11)23-15(20)8-9-19-16(21)13-6-1-2-7-14(13)17(19)22/h3-5,10,13-14H,1-2,6-9H2
InChIKeyUXNBILOIKRXSKH-UHFFFAOYSA-N
XLogP2.81
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2672160
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
(4-acetylphenyl) 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2667017
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7634998
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8863502
(3-chlorophenyl) 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777150
(2-oxo-4-propan-2-ylchromen-7-yl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8879999
(2-bromophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8753195
(4-chlorophenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7741188
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577036

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 78777163) is (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is O=C(CCN1C(=O)C2CCCCC2C1=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is UXNBILOIKRXSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c18-11-4-3-5-12(10-11)23-15(20)8-9-19-16(21)13-6-1-2-7-14(13)17(19)22/h3-5,10,13-14H,1-2,6-9H2.
What are the key properties of (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 335.79 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 78777163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).