(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H19Cl2NO4 — CID 124739699

IUPAC(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H19Cl2NO4/c18-13-6-3-7-14(19)15(13)24-9-10(21)8-20-16(22)11-4-1-2-5-12(11)17(20)23/h3,6-7,10-12,21H,1-2,4-5,8-9H2/t10-,11+,12+/m0/s1
InChIKeyTWNXHANUDPIEMJ-QJPTWQEYSA-N
MW372.25 g/mol
LogP2.91
Rot. Bonds5

About (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124739699) has the molecular formula C17H19Cl2NO4 and a molecular weight of 372.25 g/mol. Its IUPAC name is (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124739699
Molecular FormulaC17H19Cl2NO4
Molecular Weight372.25 g/mol
Exact Mass371.07
IUPAC Name(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@H](O)COc1c(Cl)cccc1Cl
InChIInChI=1S/C17H19Cl2NO4/c18-13-6-3-7-14(19)15(13)24-9-10(21)8-20-16(22)11-4-1-2-5-12(11)17(20)23/h3,6-7,10-12,21H,1-2,4-5,8-9H2/t10-,11+,12+/m0/s1
InChIKeyTWNXHANUDPIEMJ-QJPTWQEYSA-N
XLogP2.91
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98130405
2-[3-(4-ethylphenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 18087043
2-[(2R)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579870
(3aR,7aS)-2-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 94385491
2-[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-2-azaspiro[4.5]decane-1,3-dione
CID 75858651
1-(2,6-dichlorophenoxy)-3-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-2-ol
CID 110020039
(2S)-1-(4-cyclopropyl-1,4-diazepan-1-yl)-3-(2,6-dichlorophenoxy)propan-2-ol
CID 97010622
(8aS)-2-[(2R)-3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione
CID 94784188
2-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]cyclohexan-1-ol
CID 62360958
(3aS,7aS)-2-[(2R)-2-hydroxy-3-[(R)-(4-methylphenyl)-phenylmethoxy]propyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129376735
[3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
CID 67621094
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124739699) is (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1C[C@H](O)COc1c(Cl)cccc1Cl.
What is the InChIKey of (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is TWNXHANUDPIEMJ-QJPTWQEYSA-N. The full InChI is InChI=1S/C17H19Cl2NO4/c18-13-6-3-7-14(19)15(13)24-9-10(21)8-20-16(22)11-4-1-2-5-12(11)17(20)23/h3,6-7,10-12,21H,1-2,4-5,8-9H2/t10-,11+,12+/m0/s1.
What are the key properties of (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 372.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[(2S)-3-(2,6-dichlorophenoxy)-2-hydroxypropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124739699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).