5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one

C20H12Cl2N2O3 — CID 152782471

IUPAC5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2c(Cl)c(Oc3ccccc3)c(Cl)c(Oc3ccccc3)c21
InChIInChI=1S/C20H12Cl2N2O3/c21-15-13-14(19(23)24-20(13)25)17(26-11-7-3-1-4-8-11)16(22)18(15)27-12-9-5-2-6-10-12/h1-10H,(H2,23,24,25)
InChIKeyOSYOZGQMKTXGGF-UHFFFAOYSA-N
MW399.23 g/mol
LogP5.65
Rot. Bonds4

About 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one

5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one (PubChem CID 152782471) has the molecular formula C20H12Cl2N2O3 and a molecular weight of 399.23 g/mol. Its IUPAC name is 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one.

Molecular Properties

Compound Name5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one
PubChem CID152782471
Molecular FormulaC20H12Cl2N2O3
Molecular Weight399.23 g/mol
Exact Mass398.02
IUPAC Name5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2c(Cl)c(Oc3ccccc3)c(Cl)c(Oc3ccccc3)c21
InChIInChI=1S/C20H12Cl2N2O3/c21-15-13-14(19(23)24-20(13)25)17(26-11-7-3-1-4-8-11)16(22)18(15)27-12-9-5-2-6-10-12/h1-10H,(H2,23,24,25)
InChIKeyOSYOZGQMKTXGGF-UHFFFAOYSA-N
XLogP5.65
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-diphenoxyisoindole-1,3-dione
CID 175449516
5,7,14,16,23,25,32,34-octachloro-6,8,15,17,24,26,33,35-octaphenoxy-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
CID 135066431
6-chloro-11-phenoxytetracene-5,12-dione
CID 12586342
chlorobenzene;phenoxybenzene
CID 66911253
5-chloro-4-phenoxy-1H-pyrimidin-6-one
CID 114676015
1,2,4,5-tetrafluoro-3,6-diphenoxybenzene
CID 679714
1,2,4,5-tetrabromo-3,6-diphenoxybenzene
CID 23129262
6-chloro-3-iodo-4-phenoxy-1H-quinolin-2-one
CID 68556010
4-[3-(4-carboxyphenoxy)-2,4,5,6-tetrachlorophenoxy]benzoic acid
CID 139971212
1-fluoro-3-[(3-fluoro-2-phenoxyphenyl)disulfanyl]-2-phenoxybenzene
CID 87179437
oxophosphanium;phenoxybenzene
CID 161329594
isocyanic acid;phenoxybenzene
CID 174909585

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one?
The IUPAC name of 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one (CID 152782471) is 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one.
What is the SMILES notation for 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one?
The canonical SMILES for 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one is [H]/N=C1\NC(=O)c2c(Cl)c(Oc3ccccc3)c(Cl)c(Oc3ccccc3)c21.
What is the InChIKey of 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one?
The InChIKey is OSYOZGQMKTXGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O3/c21-15-13-14(19(23)24-20(13)25)17(26-11-7-3-1-4-8-11)16(22)18(15)27-12-9-5-2-6-10-12/h1-10H,(H2,23,24,25).
What are the key properties of 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one?
5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one has a molecular weight of 399.23 g/mol, XLogP of 5.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-3-imino-4,6-diphenoxyisoindol-1-one is sourced from PubChem (CID 152782471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).