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

C22H16N4O2 — CID 5329894

IUPAC1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H16N4O2/c23-12-14-3-1-4-17(11-14)26-22(28)25-16-9-7-15(8-10-16)18-5-2-6-19-20(18)13-24-21(19)27/h1-11H,13H2,(H,24,27)(H2,25,26,28)
InChIKeyZHCONWQJKAVEGQ-UHFFFAOYSA-N
MW368.40 g/mol
LogP4.11
Rot. Bonds3

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

1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (PubChem CID 5329894) has the molecular formula C22H16N4O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
PubChem CID5329894
Molecular FormulaC22H16N4O2
Molecular Weight368.40 g/mol
Exact Mass368.13
IUPAC Name1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIInChI=1S/C22H16N4O2/c23-12-14-3-1-4-17(11-14)26-22(28)25-16-9-7-15(8-10-16)18-5-2-6-19-20(18)13-24-21(19)27/h1-11H,13H2,(H,24,27)(H2,25,26,28)
InChIKeyZHCONWQJKAVEGQ-UHFFFAOYSA-N
XLogP4.11
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea (CID 5329894) is 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is N#Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
The InChIKey is ZHCONWQJKAVEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O2/c23-12-14-3-1-4-17(11-14)26-22(28)25-16-9-7-15(8-10-16)18-5-2-6-19-20(18)13-24-21(19)27/h1-11H,13H2,(H,24,27)(H2,25,26,28).
What are the key properties of 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea?
1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea has a molecular weight of 368.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea is sourced from PubChem (CID 5329894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).