(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea

C21H16ClN3O — CID 171977613

IUPAC(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
SMILESO=C(/N=C1\c2ccccc2CN1c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c22-16-10-12-17(13-11-16)23-21(26)24-20-19-9-5-4-6-15(19)14-25(20)18-7-2-1-3-8-18/h1-13H,14H2,(H,23,26)/b24-20+
InChIKeyWQXYVMVFIJPVEL-HIXSDJFHSA-N
MW361.83 g/mol
LogP5.34
Rot. Bonds2

About (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea

(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea (PubChem CID 171977613) has the molecular formula C21H16ClN3O and a molecular weight of 361.83 g/mol. Its IUPAC name is (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea.

Molecular Properties

Compound Name(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
PubChem CID171977613
Molecular FormulaC21H16ClN3O
Molecular Weight361.83 g/mol
Exact Mass361.10
IUPAC Name(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea
SMILESO=C(/N=C1\c2ccccc2CN1c1ccccc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H16ClN3O/c22-16-10-12-17(13-11-16)23-21(26)24-20-19-9-5-4-6-15(19)14-25(20)18-7-2-1-3-8-18/h1-13H,14H2,(H,23,26)/b24-20+
InChIKeyWQXYVMVFIJPVEL-HIXSDJFHSA-N
XLogP5.34
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.83
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-3H-isoindol-1-ylidene]-3-(4-nitrophenyl)thiourea
CID 5140663
ethyl 4-[3-[(3-chlorophenyl)carbamoylimino]-1H-isoindol-2-yl]benzoate
CID 2319874
N-[2-(3-acetylphenyl)-3H-isoindol-1-ylidene]-4-chlorobenzamide
CID 2352887
1-(4-chlorophenyl)-3-(1-phenylpyridazin-4-ylidene)urea
CID 54424116
6-chloro-2-phenyl-3H-isoindol-1-one
CID 156790254
(1E)-1-[2-(4-iodophenyl)-3H-isoindol-1-ylidene]-3-(4-methylphenyl)sulfonylurea
CID 75408527
4-chloro-N-[2-(3-chlorophenyl)-3H-isoindol-1-ylidene]-3-nitrobenzamide
CID 2328347
diethyl-[2-[4-[3-(phenylcarbamothioylimino)-1H-isoindol-2-yl]benzoyl]oxyethyl]azanium
CID 7040283
3,4-dichloro-N-[4-(3-oxo-1H-isoindol-2-yl)phenyl]benzamide
CID 54858216
N-[2-(3,4-dimethylphenyl)-3H-isoindol-1-ylidene]benzamide
CID 2322463
3,4-dichloro-N-[2-(4-cyanophenyl)-3H-isoindol-1-ylidene]benzamide
CID 2358663
1-(4-chlorophenyl)-3-(1-hydroxy-4-pyridinylidene)urea
CID 134095263

Frequently Asked Questions

What is the IUPAC name of (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea?
The IUPAC name of (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea (CID 171977613) is (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea.
What is the SMILES notation for (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea?
The canonical SMILES for (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea is O=C(/N=C1\c2ccccc2CN1c1ccccc1)Nc1ccc(Cl)cc1.
What is the InChIKey of (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea?
The InChIKey is WQXYVMVFIJPVEL-HIXSDJFHSA-N. The full InChI is InChI=1S/C21H16ClN3O/c22-16-10-12-17(13-11-16)23-21(26)24-20-19-9-5-4-6-15(19)14-25(20)18-7-2-1-3-8-18/h1-13H,14H2,(H,23,26)/b24-20+.
What are the key properties of (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea?
(3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea has a molecular weight of 361.83 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-chlorophenyl)-3-(2-phenyl-3H-isoindol-1-ylidene)urea is sourced from PubChem (CID 171977613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).