N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

C21H13Cl2N3O4 — CID 163301099

IUPACN-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C21H13Cl2N3O4/c22-16-8-13(9-17(23)18(16)27)25-19(28)11-4-5-14-15(7-11)21(30)26(20(14)29)10-12-3-1-2-6-24-12/h1-9,27H,10H2,(H,25,28)
InChIKeyJPOJINYEBPRIAC-UHFFFAOYSA-N
MW442.26 g/mol
LogP4.14
Rot. Bonds4

About N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide

N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (PubChem CID 163301099) has the molecular formula C21H13Cl2N3O4 and a molecular weight of 442.26 g/mol. Its IUPAC name is N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
PubChem CID163301099
Molecular FormulaC21H13Cl2N3O4
Molecular Weight442.26 g/mol
Exact Mass441.03
IUPAC NameN-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
SMILESO=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O
InChIInChI=1S/C21H13Cl2N3O4/c22-16-8-13(9-17(23)18(16)27)25-19(28)11-4-5-14-15(7-11)21(30)26(20(14)29)10-12-3-1-2-6-24-12/h1-9,27H,10H2,(H,25,28)
InChIKeyJPOJINYEBPRIAC-UHFFFAOYSA-N
XLogP4.14
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.26
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)-2-ethyl-1,3-dioxoisoindole-5-carboxamide
CID 17342556
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768078
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767006
N-(3,5-dichloro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 82884387
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767410
2-benzyl-N-(3-methyl-2-pyridinyl)-1,3-dioxoisoindole-5-carboxamide
CID 35031539
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
2-[(2-chlorophenyl)methyl]-1,3-dioxo-N-(1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 39042783
1,3-dioxo-N-phenyl-2-(pyridin-3-ylmethyl)isoindole-5-carboxamide
CID 2993985
3,4-dichloro-N-(3,5-dichloro-4-hydroxyphenyl)benzamide
CID 82885265
N-(4-methylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 2664713

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The IUPAC name of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide (CID 163301099) is N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The canonical SMILES for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)C(=O)N(Cc1ccccn1)C2=O.
What is the InChIKey of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
The InChIKey is JPOJINYEBPRIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N3O4/c22-16-8-13(9-17(23)18(16)27)25-19(28)11-4-5-14-15(7-11)21(30)26(20(14)29)10-12-3-1-2-6-24-12/h1-9,27H,10H2,(H,25,28).
What are the key properties of N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide?
N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide has a molecular weight of 442.26 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide is sourced from PubChem (CID 163301099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).