2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione

C23H13ClN2O5 — CID 168517217

IUPAC2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H13ClN2O5/c24-17-9-12(11-25-20(28)13-5-1-2-6-14(13)21(25)29)10-18(19(17)27)26-22(30)15-7-3-4-8-16(15)23(26)31/h1-10,27H,11H2
InChIKeyPBESJFUZTNKNIO-UHFFFAOYSA-N
MW432.82 g/mol
LogP3.64
Rot. Bonds3

About 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione

2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione (PubChem CID 168517217) has the molecular formula C23H13ClN2O5 and a molecular weight of 432.82 g/mol. Its IUPAC name is 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
PubChem CID168517217
Molecular FormulaC23H13ClN2O5
Molecular Weight432.82 g/mol
Exact Mass432.05
IUPAC Name2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(O)c(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C23H13ClN2O5/c24-17-9-12(11-25-20(28)13-5-1-2-6-14(13)21(25)29)10-18(19(17)27)26-22(30)15-7-3-4-8-16(15)23(26)31/h1-10,27H,11H2
InChIKeyPBESJFUZTNKNIO-UHFFFAOYSA-N
XLogP3.64
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyphenyl]formamide
CID 168654062
2-[(3,4,5-trihydroxyphenyl)methyl]isoindole-1,3-dione
CID 91971420
2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]ethene-1,1,2-tricarbonitrile
CID 168607724
2-[[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]methylidene]propanedinitrile
CID 168542616
dimethyl (E)-2-[3-chloro-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-hydroxyanilino]but-2-enedioate
CID 168570018
2-[[3-bromo-5-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]methyl]isoindole-1,3-dione
CID 15417918
2-[(3-chloro-4-nitrophenyl)methyl]isoindole-1,3-dione
CID 67300541
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-(3-bromo-5-chloro-4-hydroxyphenyl)isoindole-1,3-dione
CID 168517011
2-[[3-[2-[3-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]hydrazinyl]phenyl]methyl]isoindole-1,3-dione
CID 167064144
[2,4-dichloro-5-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 168517976

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione (CID 168517217) is 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c(O)c(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione?
The InChIKey is PBESJFUZTNKNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClN2O5/c24-17-9-12(11-25-20(28)13-5-1-2-6-14(13)21(25)29)10-18(19(17)27)26-22(30)15-7-3-4-8-16(15)23(26)31/h1-10,27H,11H2.
What are the key properties of 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione?
2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione has a molecular weight of 432.82 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(1,3-dioxoisoindol-2-yl)-4-hydroxyphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 168517217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).