ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

C29H20N4O10 — CID 4657497

IUPACethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
SMILESCCOC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H20N4O10/c1-3-43-29(39)21(26(36)28(38)31-17-10-8-13(42-2)12-19(17)33(40)41)23-27(37)32-22-18(30-23)11-9-16-20(22)25(35)15-7-5-4-6-14(15)24(16)34/h4-12,21H,3H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyRZMXBGUZTPXXPZ-UHFFFAOYSA-N
MW584.50 g/mol
LogP2.47
Rot. Bonds8

About ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate

ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (PubChem CID 4657497) has the molecular formula C29H20N4O10 and a molecular weight of 584.50 g/mol. Its IUPAC name is ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
PubChem CID4657497
Molecular FormulaC29H20N4O10
Molecular Weight584.50 g/mol
Exact Mass584.12
IUPAC Nameethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate
SMILESCCOC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O
InChIInChI=1S/C29H20N4O10/c1-3-43-29(39)21(26(36)28(38)31-17-10-8-13(42-2)12-19(17)33(40)41)23-27(37)32-22-18(30-23)11-9-16-20(22)25(35)15-7-5-4-6-14(15)24(16)34/h4-12,21H,3H2,1-2H3,(H,31,38)(H,32,37)
InChIKeyRZMXBGUZTPXXPZ-UHFFFAOYSA-N
XLogP2.47
TPSA204.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The IUPAC name of ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate (CID 4657497) is ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate.
What is the SMILES notation for ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The canonical SMILES for ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is CCOC(=O)C(C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O.
What is the InChIKey of ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
The InChIKey is RZMXBGUZTPXXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N4O10/c1-3-43-29(39)21(26(36)28(38)31-17-10-8-13(42-2)12-19(17)33(40)41)23-27(37)32-22-18(30-23)11-9-16-20(22)25(35)15-7-5-4-6-14(15)24(16)34/h4-12,21H,3H2,1-2H3,(H,31,38)(H,32,37).
What are the key properties of ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate?
ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate has a molecular weight of 584.50 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxy-2-nitroanilino)-3,4-dioxo-2-(2,7,12-trioxo-1H-naphtho[2,3-f]quinoxalin-3-yl)butanoate is sourced from PubChem (CID 4657497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).