2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline

C21H14N4O6 — CID 42605010

IUPAC2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline
SMILESCOc1ccc(Oc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H14N4O6/c1-30-15-7-9-16(10-8-15)31-21-19(13-5-3-2-4-6-13)23-20-17(22-21)11-14(24(26)27)12-18(20)25(28)29/h2-12H,1H3
InChIKeyVZDKYUZDIRWWOH-UHFFFAOYSA-N
MW418.37 g/mol
LogP4.91
Rot. Bonds6

About 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline

2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline (PubChem CID 42605010) has the molecular formula C21H14N4O6 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline
PubChem CID42605010
Molecular FormulaC21H14N4O6
Molecular Weight418.37 g/mol
Exact Mass418.09
IUPAC Name2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline
SMILESCOc1ccc(Oc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H14N4O6/c1-30-15-7-9-16(10-8-15)31-21-19(13-5-3-2-4-6-13)23-20-17(22-21)11-14(24(26)27)12-18(20)25(28)29/h2-12H,1H3
InChIKeyVZDKYUZDIRWWOH-UHFFFAOYSA-N
XLogP4.91
TPSA130.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,3-dinitrophenazine
CID 78388402
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one
CID 24796801
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
methyl 4-(3-phenylquinoxalin-2-yl)oxybenzoate
CID 100921620
3,5-dinitro-2-phenylpyridine
CID 14948543
6,8-dinitro-2,4-diphenylpyrrolo[3,4-c]quinoline-1,3-dione
CID 139216877
2,6-bis(4-methoxyphenyl)-4-(3-nitrophenyl)pyrylium
CID 134912639
2-chloro-5-(4-nitrophenoxy)-4,6-diphenylpyrimidine
CID 2053817
3-(2-methoxy-5-nitrophenyl)-2-phenylbenzo[g]quinoxaline
CID 23988493
2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine
CID 58243049

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline?
The IUPAC name of 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline (CID 42605010) is 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline.
What is the SMILES notation for 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline?
The canonical SMILES for 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline is COc1ccc(Oc2nc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline?
The InChIKey is VZDKYUZDIRWWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O6/c1-30-15-7-9-16(10-8-15)31-21-19(13-5-3-2-4-6-13)23-20-17(22-21)11-14(24(26)27)12-18(20)25(28)29/h2-12H,1H3.
What are the key properties of 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline?
2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline has a molecular weight of 418.37 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)-5,7-dinitro-3-phenylquinoxaline is sourced from PubChem (CID 42605010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).