2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid

C17H12Cl2FNO4 — CID 57059430

IUPAC2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H12Cl2FNO4/c18-11-7-13(20)14(6-8(11)5-12(19)17(24)25)21-15(22)9-3-1-2-4-10(9)16(21)23/h5-7H,1-4H2,(H,24,25)
InChIKeyKMZZWWQAGBAIIS-UHFFFAOYSA-N
MW384.19 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid

2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid (PubChem CID 57059430) has the molecular formula C17H12Cl2FNO4 and a molecular weight of 384.19 g/mol. Its IUPAC name is 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid
PubChem CID57059430
Molecular FormulaC17H12Cl2FNO4
Molecular Weight384.19 g/mol
Exact Mass383.01
IUPAC Name2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H12Cl2FNO4/c18-11-7-13(20)14(6-8(11)5-12(19)17(24)25)21-15(22)9-3-1-2-4-10(9)16(21)23/h5-7H,1-4H2,(H,24,25)
InChIKeyKMZZWWQAGBAIIS-UHFFFAOYSA-N
XLogP3.89
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.19
LogP ≤ 53.89
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'}

Analyze 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid (CID 57059430) is 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid is O=C(O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid?
The InChIKey is KMZZWWQAGBAIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2FNO4/c18-11-7-13(20)14(6-8(11)5-12(19)17(24)25)21-15(22)9-3-1-2-4-10(9)16(21)23/h5-7H,1-4H2,(H,24,25).
What are the key properties of 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid?
2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid has a molecular weight of 384.19 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 57059430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).