ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate

C20H23NO4 — CID 67223908

IUPACethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
SMILESCC=CC1(C(=O)OCC)CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H23NO4/c1-3-11-20(19(24)25-4-2)12-9-14(10-13-20)21-17(22)15-7-5-6-8-16(15)18(21)23/h3,5-8,11,14H,4,9-10,12-13H2,1-2H3
InChIKeyMYXMRHFPVYYGHZ-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.35
Rot. Bonds4

About ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate

ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate (PubChem CID 67223908) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
PubChem CID67223908
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate
SMILESCC=CC1(C(=O)OCC)CCC(N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C20H23NO4/c1-3-11-20(19(24)25-4-2)12-9-14(10-13-20)21-17(22)15-7-5-6-8-16(15)18(21)23/h3,5-8,11,14H,4,9-10,12-13H2,1-2H3
InChIKeyMYXMRHFPVYYGHZ-UHFFFAOYSA-N
XLogP3.35
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.35
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate (CID 67223908) is ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate is CC=CC1(C(=O)OCC)CCC(N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate?
The InChIKey is MYXMRHFPVYYGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-11-20(19(24)25-4-2)12-9-14(10-13-20)21-17(22)15-7-5-6-8-16(15)18(21)23/h3,5-8,11,14H,4,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate?
ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxoisoindol-2-yl)-1-prop-1-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 67223908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).