(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate

C19H21NO4 — CID 54056990

IUPAC(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CC1C(C(=O)OCN2C(=O)C3=C(CC=CC3)C2=O)C1(C)C
InChIInChI=1S/C19H21NO4/c1-4-5-10-14-15(19(14,2)3)18(23)24-11-20-16(21)12-8-6-7-9-13(12)17(20)22/h4-7,10,14-15H,1,8-9,11H2,2-3H3
InChIKeyLWYFJWYSFCQCDD-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.52
Rot. Bonds5

About (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate

(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54056990) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54056990
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate
SMILESC=CC=CC1C(C(=O)OCN2C(=O)C3=C(CC=CC3)C2=O)C1(C)C
InChIInChI=1S/C19H21NO4/c1-4-5-10-14-15(19(14,2)3)18(23)24-11-20-16(21)12-8-6-7-9-13(12)17(20)22/h4-7,10,14-15H,1,8-9,11H2,2-3H3
InChIKeyLWYFJWYSFCQCDD-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate (CID 54056990) is (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate is C=CC=CC1C(C(=O)OCN2C(=O)C3=C(CC=CC3)C2=O)C1(C)C.
What is the InChIKey of (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is LWYFJWYSFCQCDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-5-10-14-15(19(14,2)3)18(23)24-11-20-16(21)12-8-6-7-9-13(12)17(20)22/h4-7,10,14-15H,1,8-9,11H2,2-3H3.
What are the key properties of (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate?
(1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxo-4,7-dihydroisoindol-2-yl)methyl 3-buta-1,3-dienyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54056990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).