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

C22H18ClN3O2 — CID 5329906

IUPAC1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2Cl)c1
InChIInChI=1S/C22H18ClN3O2/c1-13-4-2-5-15(10-13)25-22(28)26-20-9-8-14(11-19(20)23)16-6-3-7-17-18(16)12-24-21(17)27/h2-11H,12H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyFDUMAVYZLKWHTH-UHFFFAOYSA-N
MW391.86 g/mol
LogP5.20
Rot. Bonds3

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

1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 5329906) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID5329906
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2Cl)c1
InChIInChI=1S/C22H18ClN3O2/c1-13-4-2-5-15(10-13)25-22(28)26-20-9-8-14(11-19(20)23)16-6-3-7-17-18(16)12-24-21(17)27/h2-11H,12H2,1H3,(H,24,27)(H2,25,26,28)
InChIKeyFDUMAVYZLKWHTH-UHFFFAOYSA-N
XLogP5.20
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.86
LogP ≤ 55.20
H-Bond Donors ≤ 53
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]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea (CID 5329906) is 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is FDUMAVYZLKWHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-13-4-2-5-15(10-13)25-22(28)26-20-9-8-14(11-19(20)23)16-6-3-7-17-18(16)12-24-21(17)27/h2-11H,12H2,1H3,(H,24,27)(H2,25,26,28).
What are the key properties of 1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea?
1-[2-chloro-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 391.86 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 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]-3-(3-methylphenyl)urea is sourced from PubChem (CID 5329906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).