butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate

C18H17NO3 — CID 102366773

IUPACbutyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\NC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C18H17NO3/c1-2-3-10-22-16(20)11-15-14-9-8-12-6-4-5-7-13(12)17(14)18(21)19-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)/b15-11-
InChIKeyIJNXYPFELQYSHA-PTNGSMBKSA-N
MW295.34 g/mol
LogP3.27
Rot. Bonds4

About butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate

butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate (PubChem CID 102366773) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate.

Molecular Properties

Compound Namebutyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
PubChem CID102366773
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namebutyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate
SMILESCCCCOC(=O)/C=C1\NC(=O)c2c1ccc1ccccc21
InChIInChI=1S/C18H17NO3/c1-2-3-10-22-16(20)11-15-14-9-8-12-6-4-5-7-13(12)17(14)18(21)19-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)/b15-11-
InChIKeyIJNXYPFELQYSHA-PTNGSMBKSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-(3-oxoisoindol-1-ylidene)acetate
CID 139094769
dibutyl 2-(naphthalen-1-ylmethylidene)propanedioate
CID 90311229
methyl 2-[(E)-3-butoxy-3-oxoprop-1-enyl]naphthalene-1-carboxylate
CID 71812562
propyl 1,3-dioxobenzo[e]isoindole-2-carboxylate
CID 126563331
butyl (E)-3-[1-(dimethylcarbamoyloxy)naphthalen-2-yl]prop-2-enoate
CID 71615627
butyl (2Z)-2-(2,2-dimethyl-4-oxooxetan-3-ylidene)acetate
CID 10488723
butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
CID 126641501
butyl (2E)-2-(8-methyl-1,9-dihydropyrazolo[4,5-h]quinolin-6-ylidene)acetate
CID 11197263
butyl (E)-3-pyren-1-ylprop-2-enoate
CID 102493637
butyl prop-2-enoate;1,2-xylene
CID 70409011
butyl (2E)-2-[(8E)-8-(2-butoxy-2-oxoethylidene)-3,6-dioxo-2,5-diazabicyclo[2.2.2]octan-7-ylidene]acetate
CID 23257088
naphthalen-1-yl pentyl carbonate
CID 175011067

Frequently Asked Questions

What is the IUPAC name of butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate?
The IUPAC name of butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate (CID 102366773) is butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate.
What is the SMILES notation for butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate?
The canonical SMILES for butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate is CCCCOC(=O)/C=C1\NC(=O)c2c1ccc1ccccc21.
What is the InChIKey of butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate?
The InChIKey is IJNXYPFELQYSHA-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H17NO3/c1-2-3-10-22-16(20)11-15-14-9-8-12-6-4-5-7-13(12)17(14)18(21)19-15/h4-9,11H,2-3,10H2,1H3,(H,19,21)/b15-11-.
What are the key properties of butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate?
butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate has a molecular weight of 295.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2Z)-2-(1-oxobenzo[e]isoindol-3-ylidene)acetate is sourced from PubChem (CID 102366773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).