N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide

C18H11ClN2O3 — CID 176547430

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H11ClN2O3/c1-2-5-16(22)20-11-8-9-15(14(19)10-11)21-17(23)12-6-3-4-7-13(12)18(21)24/h3-10H,1H2,(H,20,22)
InChIKeyGDTGFSXQGGQNTQ-UHFFFAOYSA-N
MW338.75 g/mol
LogP3.42
Rot. Bonds3

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide (PubChem CID 176547430) has the molecular formula C18H11ClN2O3 and a molecular weight of 338.75 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
PubChem CID176547430
Molecular FormulaC18H11ClN2O3
Molecular Weight338.75 g/mol
Exact Mass338.05
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide
SMILESC=C=CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1
InChIInChI=1S/C18H11ClN2O3/c1-2-5-16(22)20-11-8-9-15(14(19)10-11)21-17(23)12-6-3-4-7-13(12)18(21)24/h3-10H,1H2,(H,20,22)
InChIKeyGDTGFSXQGGQNTQ-UHFFFAOYSA-N
XLogP3.42
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.75
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]thiophene-3-carboxamide
CID 55778635
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-phenylfuran-2-carboxamide
CID 122193169
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 76862848
N-[3-chloro-4-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)phenyl]pyridine-2-carboxamide
CID 45110764
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methylsulfonylpropanamide
CID 55778796
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methylsulfonylfuran-2-carboxamide
CID 122193167
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-ethylfuran-2-carboxamide
CID 122193161
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3-fluoro-4-methoxybenzamide
CID 78878772
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-phenylpentanamide
CID 55725964
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-2-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 55778666
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78889380
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-5-methyl-4-nitrothiophene-2-carboxamide
CID 55778627

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide (CID 176547430) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide is C=C=CC(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide?
The InChIKey is GDTGFSXQGGQNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN2O3/c1-2-5-16(22)20-11-8-9-15(14(19)10-11)21-17(23)12-6-3-4-7-13(12)18(21)24/h3-10H,1H2,(H,20,22).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide has a molecular weight of 338.75 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]buta-2,3-dienamide is sourced from PubChem (CID 176547430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).