[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate

C24H25N3O7 — CID 57231361

IUPAC[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)ONC(=O)Cc3ccc([N+](=O)[O-])cc3)cnc12
InChIInChI=1S/C24H25N3O7/c1-3-4-5-12-33-23-20(32-2)11-8-17-14-18(15-25-22(17)23)24(29)34-26-21(28)13-16-6-9-19(10-7-16)27(30)31/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,28)
InChIKeyTYKGIDXFGZLHGH-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.15
Rot. Bonds10

About [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate

[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate (PubChem CID 57231361) has the molecular formula C24H25N3O7 and a molecular weight of 467.48 g/mol. Its IUPAC name is [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate.

Molecular Properties

Compound Name[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate
PubChem CID57231361
Molecular FormulaC24H25N3O7
Molecular Weight467.48 g/mol
Exact Mass467.17
IUPAC Name[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate
SMILESCCCCCOc1c(OC)ccc2cc(C(=O)ONC(=O)Cc3ccc([N+](=O)[O-])cc3)cnc12
InChIInChI=1S/C24H25N3O7/c1-3-4-5-12-33-23-20(32-2)11-8-17-14-18(15-25-22(17)23)24(29)34-26-21(28)13-16-6-9-19(10-7-16)27(30)31/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,28)
InChIKeyTYKGIDXFGZLHGH-UHFFFAOYSA-N
XLogP4.15
TPSA129.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 7,8-dimethoxyquinoline-3-carboxylate
CID 166736815
(4-nitrophenyl) 3,4,5-tripentoxybenzoate
CID 102448491
(3,5,6,10,11-pentapentoxytriphenylen-2-yl) 4-nitrobenzoate
CID 100970376
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
N-[(4-heptoxy-3-methoxyphenyl)-[(4-nitrobenzoyl)amino]methyl]-4-nitrobenzamide
CID 5209334
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
methyl 4-nitro-3-octoxybenzoate
CID 18462171
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(4-nitrophenyl)-N-(2-propoxyphenyl)acetamide
CID 30728355
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212

Frequently Asked Questions

What is the IUPAC name of [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate?
The IUPAC name of [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate (CID 57231361) is [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate.
What is the SMILES notation for [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate?
The canonical SMILES for [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate is CCCCCOc1c(OC)ccc2cc(C(=O)ONC(=O)Cc3ccc([N+](=O)[O-])cc3)cnc12.
What is the InChIKey of [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate?
The InChIKey is TYKGIDXFGZLHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7/c1-3-4-5-12-33-23-20(32-2)11-8-17-14-18(15-25-22(17)23)24(29)34-26-21(28)13-16-6-9-19(10-7-16)27(30)31/h6-11,14-15H,3-5,12-13H2,1-2H3,(H,26,28).
What are the key properties of [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate?
[[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate has a molecular weight of 467.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(4-nitrophenyl)acetyl]amino] 7-methoxy-8-pentoxyquinoline-3-carboxylate is sourced from PubChem (CID 57231361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).