7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione

C22H21ClN4O4 — CID 53065648

IUPAC7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
SMILESCc1cc(Cl)ccc1OCc1nc(-c2ccc3c(c2)[nH]c(=O)c(=O)n3CC(C)C)no1
InChIInChI=1S/C22H21ClN4O4/c1-12(2)10-27-17-6-4-14(9-16(17)24-21(28)22(27)29)20-25-19(31-26-20)11-30-18-7-5-15(23)8-13(18)3/h4-9,12H,10-11H2,1-3H3,(H,24,28)
InChIKeyKIMBRLGNXHYNLO-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.94
Rot. Bonds6

About 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione

7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione (PubChem CID 53065648) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
PubChem CID53065648
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Name7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
SMILESCc1cc(Cl)ccc1OCc1nc(-c2ccc3c(c2)[nH]c(=O)c(=O)n3CC(C)C)no1
InChIInChI=1S/C22H21ClN4O4/c1-12(2)10-27-17-6-4-14(9-16(17)24-21(28)22(27)29)20-25-19(31-26-20)11-30-18-7-5-15(23)8-13(18)3/h4-9,12H,10-11H2,1-3H3,(H,24,28)
InChIKeyKIMBRLGNXHYNLO-UHFFFAOYSA-N
XLogP3.94
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[5-[(4-chlorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 50777497
4-(2-methylpropyl)-7-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53005973
7-[5-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53065522
2-(4-chlorophenyl)-N-[[3-(1-ethyl-2,3-dioxo-4H-quinoxalin-6-yl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 53065405
7-[5-[1-(3-chlorophenoxy)ethyl]-1,2,4-oxadiazol-3-yl]-4-ethyl-1H-quinoxaline-2,3-dione
CID 53065452
4-(2-methylpropyl)-7-[5-[(E)-2-thiophen-2-ylethenyl]-1,2,4-oxadiazol-3-yl]-1H-quinoxaline-2,3-dione
CID 53065658
7-[5-[(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione
CID 95067758
7-[5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065581
7-[5-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-propan-2-yl-1H-quinoxaline-2,3-dione
CID 53005967
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 55364962
1-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868456
7-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-propyl-1H-quinoxaline-2,3-dione
CID 53065550

Frequently Asked Questions

What is the IUPAC name of 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione (CID 53065648) is 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione is Cc1cc(Cl)ccc1OCc1nc(-c2ccc3c(c2)[nH]c(=O)c(=O)n3CC(C)C)no1.
What is the InChIKey of 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?
The InChIKey is KIMBRLGNXHYNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-12(2)10-27-17-6-4-14(9-16(17)24-21(28)22(27)29)20-25-19(31-26-20)11-30-18-7-5-15(23)8-13(18)3/h4-9,12H,10-11H2,1-3H3,(H,24,28).
What are the key properties of 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione?
7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione has a molecular weight of 440.89 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(4-chloro-2-methylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]-4-(2-methylpropyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 53065648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).