ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate

C14H15NO3 — CID 170796345

IUPACethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C14H15NO3/c1-2-18-13(16)5-3-4-10-6-7-11-9-15-14(17)12(11)8-10/h3-4,6-8H,2,5,9H2,1H3,(H,15,17)
InChIKeyCFRSGJKLBSNTOU-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.90
Rot. Bonds4

About ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate

ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate (PubChem CID 170796345) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate
PubChem CID170796345
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate
SMILESCCOC(=O)CC=Cc1ccc2c(c1)C(=O)NC2
InChIInChI=1S/C14H15NO3/c1-2-18-13(16)5-3-4-10-6-7-11-9-15-14(17)12(11)8-10/h3-4,6-8H,2,5,9H2,1H3,(H,15,17)
InChIKeyCFRSGJKLBSNTOU-UHFFFAOYSA-N
XLogP1.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate?
The IUPAC name of ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate (CID 170796345) is ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate.
What is the SMILES notation for ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate?
The canonical SMILES for ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate is CCOC(=O)CC=Cc1ccc2c(c1)C(=O)NC2.
What is the InChIKey of ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate?
The InChIKey is CFRSGJKLBSNTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-13(16)5-3-4-10-6-7-11-9-15-14(17)12(11)8-10/h3-4,6-8H,2,5,9H2,1H3,(H,15,17).
What are the key properties of ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate?
ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate has a molecular weight of 245.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-1,2-dihydroisoindol-5-yl)but-3-enoate is sourced from PubChem (CID 170796345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).