benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate

C19H16N2O4 — CID 169472370

IUPACbenzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc2c(c1)C(=O)NC2=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O4/c22-17-15-9-8-13(11-16(15)18(23)21-17)7-4-10-20-19(24)25-12-14-5-2-1-3-6-14/h1-9,11H,10,12H2,(H,20,24)(H,21,22,23)
InChIKeyKIBBFHPGOYCTFK-UHFFFAOYSA-N
MW336.35 g/mol
LogP2.51
Rot. Bonds5

About benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate

benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate (PubChem CID 169472370) has the molecular formula C19H16N2O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate
PubChem CID169472370
Molecular FormulaC19H16N2O4
Molecular Weight336.35 g/mol
Exact Mass336.11
IUPAC Namebenzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccc2c(c1)C(=O)NC2=O)OCc1ccccc1
InChIInChI=1S/C19H16N2O4/c22-17-15-9-8-13(11-16(15)18(23)21-17)7-4-10-20-19(24)25-12-14-5-2-1-3-6-14/h1-9,11H,10,12H2,(H,20,24)(H,21,22,23)
InChIKeyKIBBFHPGOYCTFK-UHFFFAOYSA-N
XLogP2.51
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-(3-oxo-1H-2-benzofuran-5-yl)prop-2-enyl]carbamate
CID 169471776
N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]acetamide
CID 169466209
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
6-[3-(phenylmethoxycarbonylamino)prop-1-enyl]naphthalene-2-carboxylic acid
CID 169472555
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836
benzyl N-[3-(3-cyano-4-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471696
benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate (CID 169472370) is benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccc2c(c1)C(=O)NC2=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate?
The InChIKey is KIBBFHPGOYCTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4/c22-17-15-9-8-13(11-16(15)18(23)21-17)7-4-10-20-19(24)25-12-14-5-2-1-3-6-14/h1-9,11H,10,12H2,(H,20,24)(H,21,22,23).
What are the key properties of benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate?
benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate has a molecular weight of 336.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1,3-dioxoisoindol-5-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).