(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide

C18H18Cl2N2O4 — CID 51417522

IUPAC(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide
SMILESCC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18Cl2N2O4/c1-2-14(26-15-9-10(19)7-8-13(15)20)16(23)21-22-17(24)11-5-3-4-6-12(11)18(22)25/h3-4,7-9,11-12,14H,2,5-6H2,1H3,(H,21,23)/t11-,12+,14-/m0/s1
InChIKeyOOEKXRMALPTNQH-SCRDCRAPSA-N
MW397.26 g/mol
LogP3.13
Rot. Bonds5

About (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide

(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide (PubChem CID 51417522) has the molecular formula C18H18Cl2N2O4 and a molecular weight of 397.26 g/mol. Its IUPAC name is (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide
PubChem CID51417522
Molecular FormulaC18H18Cl2N2O4
Molecular Weight397.26 g/mol
Exact Mass396.06
IUPAC Name(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide
SMILESCC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18Cl2N2O4/c1-2-14(26-15-9-10(19)7-8-13(15)20)16(23)21-22-17(24)11-5-3-4-6-12(11)18(22)25/h3-4,7-9,11-12,14H,2,5-6H2,1H3,(H,21,23)/t11-,12+,14-/m0/s1
InChIKeyOOEKXRMALPTNQH-SCRDCRAPSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dichlorophenoxy)butanamide
CID 62901251
4-[2-[2-(2,5-dichlorophenoxy)butanoyl]hydrazinyl]-4-oxobutanoic acid
CID 4252186
(1R,2S,3R,4S)-3-[[[(2R)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100708543
(1S,2S,3R,4R)-3-[[[(2S)-2-(2,5-dichlorophenoxy)butanoyl]amino]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 27526599
(2R)-2-(2,5-dichlorophenoxy)-N-[(1S)-1-(3-methoxyphenyl)ethyl]butanamide
CID 994885
ethyl 2-(2,5-dichlorophenoxy)pentanoate
CID 83038151
methyl 2-(2,5-dichlorophenoxy)hexanoate
CID 113373433
(2R)-N-(5-chloro-2-methoxyphenyl)-2-(2-chlorophenoxy)butanamide
CID 30384530
2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132944845
N-(2,4-dichlorophenyl)-2-(2-methylphenoxy)butanamide
CID 4931772
N-(2,5-dichlorophenyl)-2-phenoxybutanamide
CID 2886435
2-(2-bromo-4-chlorophenoxy)butanehydrazide
CID 54792634

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide?
The IUPAC name of (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide (CID 51417522) is (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide.
What is the SMILES notation for (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide?
The canonical SMILES for (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide is CC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)NN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide?
The InChIKey is OOEKXRMALPTNQH-SCRDCRAPSA-N. The full InChI is InChI=1S/C18H18Cl2N2O4/c1-2-14(26-15-9-10(19)7-8-13(15)20)16(23)21-22-17(24)11-5-3-4-6-12(11)18(22)25/h3-4,7-9,11-12,14H,2,5-6H2,1H3,(H,21,23)/t11-,12+,14-/m0/s1.
What are the key properties of (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide?
(2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide has a molecular weight of 397.26 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(2,5-dichlorophenoxy)butanamide is sourced from PubChem (CID 51417522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).