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

C21H17N3O2 — CID 5329877

IUPAC1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cccc3c2CNC3=O)cc1
InChIInChI=1S/C21H17N3O2/c25-20-18-8-4-7-17(19(18)13-22-20)14-9-11-16(12-10-14)24-21(26)23-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,25)(H2,23,24,26)
InChIKeyIYRHDBQVTFEVNI-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.24
Rot. Bonds3

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

1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea (PubChem CID 5329877) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
PubChem CID5329877
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccc(-c2cccc3c2CNC3=O)cc1
InChIInChI=1S/C21H17N3O2/c25-20-18-8-4-7-17(19(18)13-22-20)14-9-11-16(12-10-14)24-21(26)23-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,25)(H2,23,24,26)
InChIKeyIYRHDBQVTFEVNI-UHFFFAOYSA-N
XLogP4.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11372347
1-(3-methylphenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 5329880
1-(2-bromophenyl)-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11350703
1-(3-methylphenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11360304
1-[7-(4-methoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-3-phenylurea
CID 122639252
1-[2-ethyl-4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329907
1-(3-methylphenyl)-3-[4-(6-nitro-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 11406975
4-(4-chlorophenyl)-2,3-dihydroisoindol-1-one
CID 172769018
1-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-3-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]urea
CID 69295281
1-[4-(7-methoxy-1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-(3-methylphenyl)urea
CID 5329914
1-(3-methylphenyl)-3-[4-(3-oxo-1,2-dihydroisoindol-4-yl)phenyl]urea
CID 70690322
6-[3-tert-butyl-5-[[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]carbamoylamino]pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 69481360

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea (CID 5329877) is 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccc(-c2cccc3c2CNC3=O)cc1.
What is the InChIKey of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea?
The InChIKey is IYRHDBQVTFEVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c25-20-18-8-4-7-17(19(18)13-22-20)14-9-11-16(12-10-14)24-21(26)23-15-5-2-1-3-6-15/h1-12H,13H2,(H,22,25)(H2,23,24,26).
What are the key properties of 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea?
1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea has a molecular weight of 343.39 g/mol, XLogP of 4.24, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-oxo-2,3-dihydroisoindol-4-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 5329877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).