methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate

C23H24N2O4 — CID 142133742

IUPACmethyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate
SMILESCOC(=O)CC/C=C/c1ccc(CCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C23H24N2O4/c1-29-21(26)12-5-2-9-18-14-13-17(16-24-18)8-6-7-15-25-22(27)19-10-3-4-11-20(19)23(25)28/h2-4,9-11,13-14,16H,5-8,12,15H2,1H3/b9-2+
InChIKeyWSCIAUMOCSTJQJ-XNWCZRBMSA-N
MW392.46 g/mol
LogP3.67
Rot. Bonds9

About methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate

methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate (PubChem CID 142133742) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate
PubChem CID142133742
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate
SMILESCOC(=O)CC/C=C/c1ccc(CCCCN2C(=O)c3ccccc3C2=O)cn1
InChIInChI=1S/C23H24N2O4/c1-29-21(26)12-5-2-9-18-14-13-17(16-24-18)8-6-7-15-25-22(27)19-10-3-4-11-20(19)23(25)28/h2-4,9-11,13-14,16H,5-8,12,15H2,1H3/b9-2+
InChIKeyWSCIAUMOCSTJQJ-XNWCZRBMSA-N
XLogP3.67
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(6-methoxy-3-pyridinyl)propyl]isoindole-1,3-dione
CID 146273598
methyl (E)-5-(5-bromo-2-pyridinyl)pent-4-enoate
CID 142133740
2-(4-phenylbutyl)isoindole-1,3-dione
CID 10468831
2-(10-pyridin-3-yldecyl)isoindole-1,3-dione
CID 11394426
3-pyridin-3-ylpropyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 78772685
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
3-(1,3-dioxoisoindol-2-yl)propyl 3-(4-methylphenyl)propanoate
CID 110495074
2-[6-(4-bromophenyl)hexyl]isoindole-1,3-dione
CID 68789192
methyl 6-[5-[2-(6-methoxy-6-oxohexyl)-1,3-dioxoisoindol-5-yl]-1,3-dioxoisoindol-2-yl]hexanoate
CID 101160848
2-(4-pyrimidin-2-ylbutyl)isoindole-1,3-dione
CID 70480156
2-[3-(4-hydroxyphenyl)propyl]isoindole-1,3-dione
CID 58707349

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate?
The IUPAC name of methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate (CID 142133742) is methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate.
What is the SMILES notation for methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate?
The canonical SMILES for methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate is COC(=O)CC/C=C/c1ccc(CCCCN2C(=O)c3ccccc3C2=O)cn1.
What is the InChIKey of methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate?
The InChIKey is WSCIAUMOCSTJQJ-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-29-21(26)12-5-2-9-18-14-13-17(16-24-18)8-6-7-15-25-22(27)19-10-3-4-11-20(19)23(25)28/h2-4,9-11,13-14,16H,5-8,12,15H2,1H3/b9-2+.
What are the key properties of methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate?
methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate has a molecular weight of 392.46 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-pyridinyl]pent-4-enoate is sourced from PubChem (CID 142133742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).