(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide

C18H16ClFN2O3 — CID 169101158

IUPAC(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClFN2O3/c1-2-5-16(23)21-14-9-15(13(20)8-12(14)19)22-17(24)10-6-3-4-7-11(10)18(22)25/h2,5,8-9H,3-4,6-7H2,1H3,(H,21,23)/b5-2+
InChIKeyXQHWYFPPLOTMJI-GORDUTHDSA-N
MW362.79 g/mol
LogP3.74
Rot. Bonds3

About (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide

(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide (PubChem CID 169101158) has the molecular formula C18H16ClFN2O3 and a molecular weight of 362.79 g/mol. Its IUPAC name is (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide
PubChem CID169101158
Molecular FormulaC18H16ClFN2O3
Molecular Weight362.79 g/mol
Exact Mass362.08
IUPAC Name(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide
SMILESC/C=C/C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C18H16ClFN2O3/c1-2-5-16(23)21-14-9-15(13(20)8-12(14)19)22-17(24)10-6-3-4-7-11(10)18(22)25/h2,5,8-9H,3-4,6-7H2,1H3,(H,21,23)/b5-2+
InChIKeyXQHWYFPPLOTMJI-GORDUTHDSA-N
XLogP3.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.74
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide?
The IUPAC name of (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide (CID 169101158) is (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide.
What is the SMILES notation for (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide?
The canonical SMILES for (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide is C/C=C/C(=O)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide?
The InChIKey is XQHWYFPPLOTMJI-GORDUTHDSA-N. The full InChI is InChI=1S/C18H16ClFN2O3/c1-2-5-16(23)21-14-9-15(13(20)8-12(14)19)22-17(24)10-6-3-4-7-11(10)18(22)25/h2,5,8-9H,3-4,6-7H2,1H3,(H,21,23)/b5-2+.
What are the key properties of (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide?
(E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide has a molecular weight of 362.79 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]but-2-enamide is sourced from PubChem (CID 169101158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).