3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide

C18H19ClN2O4 — CID 2900903

IUPAC3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C18H19ClN2O4/c1-25-13-5-3-12(4-6-13)20-16(22)8-9-21-17(23)14-7-2-11(19)10-15(14)18(21)24/h2-6,14-15H,7-10H2,1H3,(H,20,22)
InChIKeyOJUKMBGNBORINC-UHFFFAOYSA-N
MW362.81 g/mol
LogP2.54
Rot. Bonds5

About 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide

3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide (PubChem CID 2900903) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
PubChem CID2900903
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Name3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1
InChIInChI=1S/C18H19ClN2O4/c1-25-13-5-3-12(4-6-13)20-16(22)8-9-21-17(23)14-7-2-11(19)10-15(14)18(21)24/h2-6,14-15H,7-10H2,1H3,(H,20,22)
InChIKeyOJUKMBGNBORINC-UHFFFAOYSA-N
XLogP2.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide (CID 2900903) is 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)CCN2C(=O)C3CC=C(Cl)CC3C2=O)cc1.
What is the InChIKey of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide?
The InChIKey is OJUKMBGNBORINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-25-13-5-3-12(4-6-13)20-16(22)8-9-21-17(23)14-7-2-11(19)10-15(14)18(21)24/h2-6,14-15H,7-10H2,1H3,(H,20,22).
What are the key properties of 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide?
3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide has a molecular weight of 362.81 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 2900903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).