1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea

C21H16Cl2FN3O3 — CID 45481872

IUPAC1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C21H16Cl2FN3O3/c22-11-5-7-12(8-6-11)25-21(30)26-17-10-18(16(24)9-15(17)23)27-19(28)13-3-1-2-4-14(13)20(27)29/h5-10H,1-4H2,(H2,25,26,30)
InChIKeyQVPOWHSESYDQJX-UHFFFAOYSA-N
MW448.28 g/mol
LogP5.52
Rot. Bonds3

About 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea

1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea (PubChem CID 45481872) has the molecular formula C21H16Cl2FN3O3 and a molecular weight of 448.28 g/mol. Its IUPAC name is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea
PubChem CID45481872
Molecular FormulaC21H16Cl2FN3O3
Molecular Weight448.28 g/mol
Exact Mass447.06
IUPAC Name1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C21H16Cl2FN3O3/c22-11-5-7-12(8-6-11)25-21(30)26-17-10-18(16(24)9-15(17)23)27-19(28)13-3-1-2-4-14(13)20(27)29/h5-10H,1-4H2,(H2,25,26,30)
InChIKeyQVPOWHSESYDQJX-UHFFFAOYSA-N
XLogP5.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.28
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea?
The IUPAC name of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea (CID 45481872) is 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea?
The InChIKey is QVPOWHSESYDQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3O3/c22-11-5-7-12(8-6-11)25-21(30)26-17-10-18(16(24)9-15(17)23)27-19(28)13-3-1-2-4-14(13)20(27)29/h5-10H,1-4H2,(H2,25,26,30).
What are the key properties of 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea?
1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea has a molecular weight of 448.28 g/mol, XLogP of 5.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]-3-(4-chlorophenyl)urea is sourced from PubChem (CID 45481872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).