1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea

C21H15Cl2N3O2 — CID 67517857

IUPAC1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea
SMILESNC(=O)N(c1cccc(Cl)c1)c1ccc(-c2cccc3c2CNC3=O)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-13-3-1-4-14(10-13)26(21(24)28)19-8-7-12(9-18(19)23)15-5-2-6-16-17(15)11-25-20(16)27/h1-10H,11H2,(H2,24,28)(H,25,27)
InChIKeyRZMDLZVTDAPZFJ-UHFFFAOYSA-N
MW412.28 g/mol
LogP5.12
Rot. Bonds3

About 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea

1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea (PubChem CID 67517857) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea
PubChem CID67517857
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea
SMILESNC(=O)N(c1cccc(Cl)c1)c1ccc(-c2cccc3c2CNC3=O)cc1Cl
InChIInChI=1S/C21H15Cl2N3O2/c22-13-3-1-4-14(10-13)26(21(24)28)19-8-7-12(9-18(19)23)15-5-2-6-16-17(15)11-25-20(16)27/h1-10H,11H2,(H2,24,28)(H,25,27)
InChIKeyRZMDLZVTDAPZFJ-UHFFFAOYSA-N
XLogP5.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.28
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea?
The IUPAC name of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea (CID 67517857) is 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea?
The canonical SMILES for 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea is NC(=O)N(c1cccc(Cl)c1)c1ccc(-c2cccc3c2CNC3=O)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea?
The InChIKey is RZMDLZVTDAPZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c22-13-3-1-4-14(10-13)26(21(24)28)19-8-7-12(9-18(19)23)15-5-2-6-16-17(15)11-25-20(16)27/h1-10H,11H2,(H2,24,28)(H,25,27).
What are the key properties of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea?
1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea has a molecular weight of 412.28 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-1-(3-chlorophenyl)urea is sourced from PubChem (CID 67517857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).