2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide

C17H13Cl2N3O4 — CID 113082149

IUPAC2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C17H13Cl2N3O4/c18-10-3-4-13(12(19)8-10)26-9-14(23)20-6-7-22-16(24)11-2-1-5-21-15(11)17(22)25/h1-5,8H,6-7,9H2,(H,20,23)
InChIKeyJEUPQKYEHSFRNN-UHFFFAOYSA-N
MW394.21 g/mol
LogP2.18
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide (PubChem CID 113082149) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
PubChem CID113082149
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
SMILESO=C(COc1ccc(Cl)cc1Cl)NCCN1C(=O)c2cccnc2C1=O
InChIInChI=1S/C17H13Cl2N3O4/c18-10-3-4-13(12(19)8-10)26-9-14(23)20-6-7-22-16(24)11-2-1-5-21-15(11)17(22)25/h1-5,8H,6-7,9H2,(H,20,23)
InChIKeyJEUPQKYEHSFRNN-UHFFFAOYSA-N
XLogP2.18
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.18
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-[2-(3-chlorophenyl)ethyl]-3-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)propanamide
CID 113202565
2-(2,4-dichlorophenoxy)-N-[2-[(5Z)-2,4-dioxo-5-(pyridin-3-ylmethylidene)-1,3-thiazolidin-3-yl]ethyl]acetamide
CID 16564418
N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylpropanamide
CID 113082146
N-(5-chloro-2-methoxyphenyl)-2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)acetamide
CID 113201914
2-(2,4-dichlorophenoxy)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 975342
2-(2,4-dichlorophenoxy)-N-(3-pyridin-2-ylpropyl)acetamide
CID 110660985
2-(2,4-dichlorophenoxy)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 121116038
phenyl N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]carbamate
CID 121022932
2-[2-(cyclobutylmethylamino)-2-oxoethyl]sulfanyl-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide
CID 139516916
N-(2-acetamidoethyl)-2-(2,4-dichlorophenoxy)acetamide
CID 7942051
2-(2,4-dichlorophenoxy)-N-[2-(3-pyridin-2-yl-4,5,6,7-tetrahydroindazol-1-yl)ethyl]acetamide
CID 90614565
1-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]-3-phenylurea
CID 113082169

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide (CID 113082149) is 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide is O=C(COc1ccc(Cl)cc1Cl)NCCN1C(=O)c2cccnc2C1=O.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?
The InChIKey is JEUPQKYEHSFRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-10-3-4-13(12(19)8-10)26-9-14(23)20-6-7-22-16(24)11-2-1-5-21-15(11)17(22)25/h1-5,8H,6-7,9H2,(H,20,23).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide has a molecular weight of 394.21 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[2-(5,7-dioxopyrrolo[3,4-b]pyridin-6-yl)ethyl]acetamide is sourced from PubChem (CID 113082149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).