methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate

C20H16N2O4 — CID 20598527

IUPACmethyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C#CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4/c1-26-20(25)21-17-12-5-2-8-14(17)9-6-7-13-22-18(23)15-10-3-4-11-16(15)19(22)24/h2-5,8,10-12H,7,13H2,1H3,(H,21,25)
InChIKeyYNJNTSBWUVZUAH-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.90
Rot. Bonds3

About methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate

methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate (PubChem CID 20598527) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
PubChem CID20598527
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namemethyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccccc1C#CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16N2O4/c1-26-20(25)21-17-12-5-2-8-14(17)9-6-7-13-22-18(23)15-10-3-4-11-16(15)19(22)24/h2-5,8,10-12H,7,13H2,1H3,(H,21,25)
InChIKeyYNJNTSBWUVZUAH-UHFFFAOYSA-N
XLogP2.90
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate?
The IUPAC name of methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate (CID 20598527) is methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate?
The canonical SMILES for methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate is COC(=O)Nc1ccccc1C#CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate?
The InChIKey is YNJNTSBWUVZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-26-20(25)21-17-12-5-2-8-14(17)9-6-7-13-22-18(23)15-10-3-4-11-16(15)19(22)24/h2-5,8,10-12H,7,13H2,1H3,(H,21,25).
What are the key properties of methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate?
methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate has a molecular weight of 348.36 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[4-(1,3-dioxoisoindol-2-yl)but-1-ynyl]phenyl]carbamate is sourced from PubChem (CID 20598527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).