4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C22H19NO6 — CID 4885400

IUPAC4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19NO6/c24-20(10-8-15-7-9-18-19(13-15)29-14-28-18)27-12-4-3-11-23-21(25)16-5-1-2-6-17(16)22(23)26/h1-2,5-10,13H,3-4,11-12,14H2
InChIKeyMVSBLLQKLNRIAP-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.05
Rot. Bonds7

About 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate

4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 4885400) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID4885400
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESO=C(C=Cc1ccc2c(c1)OCO2)OCCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H19NO6/c24-20(10-8-15-7-9-18-19(13-15)29-14-28-18)27-12-4-3-11-23-21(25)16-5-1-2-6-17(16)22(23)26/h1-2,5-10,13H,3-4,11-12,14H2
InChIKeyMVSBLLQKLNRIAP-UHFFFAOYSA-N
XLogP3.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 4885400) is 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is O=C(C=Cc1ccc2c(c1)OCO2)OCCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is MVSBLLQKLNRIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6/c24-20(10-8-15-7-9-18-19(13-15)29-14-28-18)27-12-4-3-11-23-21(25)16-5-1-2-6-17(16)22(23)26/h1-2,5-10,13H,3-4,11-12,14H2.
What are the key properties of 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 393.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxoisoindol-2-yl)butyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 4885400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).