(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C21H26ClNO4 — CID 8863502

IUPAC(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H26ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-19(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-12,14-15H,4-9H2,1-3H3/t14-,15-/m0/s1
InChIKeyHBXGTCSTOTWHHZ-GJZGRUSLSA-N
MW391.90 g/mol
LogP4.24
Rot. Bonds5

About (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 8863502) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID8863502
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESCc1cc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(C)C)cc1Cl
InChIInChI=1S/C21H26ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-19(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-12,14-15H,4-9H2,1-3H3/t14-,15-/m0/s1
InChIKeyHBXGTCSTOTWHHZ-GJZGRUSLSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.24
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

(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2672160
(4-tert-butyl-2-methylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8920627
(3,5-dimethylphenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 9097389
(2-methoxy-4-methylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8862828
(2-chloro-4-cyanophenyl) 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8928415
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
(3-methylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8764842
(2-chloro-4-cyano-6-ethoxyphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8624349
(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
(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-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (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) is (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is Cc1cc(OC(=O)CCN2C(=O)[C@H]3CCCC[C@@H]3C2=O)c(C(C)C)cc1Cl.
What is the InChIKey of (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is HBXGTCSTOTWHHZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H26ClNO4/c1-12(2)16-11-17(22)13(3)10-18(16)27-19(24)8-9-23-20(25)14-6-4-5-7-15(14)21(23)26/h10-12,14-15H,4-9H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 391.90 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 8863502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).