benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide

C24H18N2O3 — CID 159881016

IUPACbenzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
SMILESC#Cc1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O.c1ccccc1
InChIInChI=1S/C18H12N2O3.C6H6/c1-3-12-4-9-15-16(10-12)18(23)20(17(15)22)14-7-5-13(6-8-14)19-11(2)21;1-2-4-6-5-3-1/h1,4-10H,2H3,(H,19,21);1-6H
InChIKeyNTNHMYPENIAOLO-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.11
Rot. Bonds2

About benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide

benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide (PubChem CID 159881016) has the molecular formula C24H18N2O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide.

Molecular Properties

Compound Namebenzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
PubChem CID159881016
Molecular FormulaC24H18N2O3
Molecular Weight382.42 g/mol
Exact Mass382.13
IUPAC Namebenzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide
SMILESC#Cc1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O.c1ccccc1
InChIInChI=1S/C18H12N2O3.C6H6/c1-3-12-4-9-15-16(10-12)18(23)20(17(15)22)14-7-5-13(6-8-14)19-11(2)21;1-2-4-6-5-3-1/h1,4-10H,2H3,(H,19,21);1-6H
InChIKeyNTNHMYPENIAOLO-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The IUPAC name of benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide (CID 159881016) is benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide.
What is the SMILES notation for benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The canonical SMILES for benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide is C#Cc1ccc2c(c1)C(=O)N(c1ccc(NC(C)=O)cc1)C2=O.c1ccccc1.
What is the InChIKey of benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
The InChIKey is NTNHMYPENIAOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O3.C6H6/c1-3-12-4-9-15-16(10-12)18(23)20(17(15)22)14-7-5-13(6-8-14)19-11(2)21;1-2-4-6-5-3-1/h1,4-10H,2H3,(H,19,21);1-6H.
What are the key properties of benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide?
benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide has a molecular weight of 382.42 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[4-(5-ethynyl-1,3-dioxoisoindol-2-yl)phenyl]acetamide is sourced from PubChem (CID 159881016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).