butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

C19H17NO4 — CID 3099106

IUPACbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H17NO4/c1-2-3-11-24-19(23)13-9-10-15-16(12-13)18(22)20(17(15)21)14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3
InChIKeyZFKDYUOZMLNIOH-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.44
Rot. Bonds5

About butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 3099106) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Namebutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID3099106
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Namebutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C19H17NO4/c1-2-3-11-24-19(23)13-9-10-15-16(12-13)18(22)20(17(15)21)14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3
InChIKeyZFKDYUOZMLNIOH-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
butyl 4-[5-[2-(4-butoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzoate
CID 3094522
butyl 2-naphthalen-2-yl-1,3-dioxoisoindole-5-carboxylate
CID 3099109
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
pentadecyl 2-(3-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3406174
butyl 4-[13-(4-butoxycarbonylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzoate
CID 3119628
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
heptyl 4-(5-bromo-1,3-dioxoisoindol-2-yl)benzoate
CID 3094542
(2-butoxy-2-oxoethyl) 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 16569951

Frequently Asked Questions

What is the IUPAC name of butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 3099106) is butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is CCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is ZFKDYUOZMLNIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-3-11-24-19(23)13-9-10-15-16(12-13)18(22)20(17(15)21)14-7-5-4-6-8-14/h4-10,12H,2-3,11H2,1H3.
What are the key properties of butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 3099106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).