1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid

C21H21N3O4 — CID 71660714

IUPAC1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(/N=N/c3cc(C)c(OC)c(C)c3)cc21
InChIInChI=1S/C21H21N3O4/c1-5-24-11-17(21(26)27)19(25)16-7-6-14(10-18(16)24)22-23-15-8-12(2)20(28-4)13(3)9-15/h6-11H,5H2,1-4H3,(H,26,27)/b23-22+
InChIKeyJOCJLKOZTGUCPD-GHVJWSGMSA-N
MW379.42 g/mol
LogP4.76
Rot. Bonds5

About 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 71660714) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID71660714
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCn1cc(C(=O)O)c(=O)c2ccc(/N=N/c3cc(C)c(OC)c(C)c3)cc21
InChIInChI=1S/C21H21N3O4/c1-5-24-11-17(21(26)27)19(25)16-7-6-14(10-18(16)24)22-23-15-8-12(2)20(28-4)13(3)9-15/h6-11H,5H2,1-4H3,(H,26,27)/b23-22+
InChIKeyJOCJLKOZTGUCPD-GHVJWSGMSA-N
XLogP4.76
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

7-bromo-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 50877261
1-ethyl-6,7-bis[(4-methoxyphenyl)methoxy]-4-oxoquinoline-3-carboxylic acid
CID 90373650
1-ethyl-7-fluoro-6-iodo-4-oxoquinoline-3-carboxylic acid
CID 68795840
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
1-ethyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]-4-oxoquinoline-3-carboxylic acid
CID 91607578
6-acetyloxy-7-ethoxy-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 12873148
1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylic acid
CID 141190200
7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 16639249
7-bromo-4-oxo-1-propylquinoline-3-carboxylic acid
CID 123972127
1-ethyl-4-oxo-6,7-di(piperazin-1-yl)quinoline-3-carboxylic acid
CID 15797326
5-ethyl-8-oxo-1H-imidazo[4,5-g]quinoline-7-carboxylic acid
CID 14494846
7-azido-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 10989497

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid (CID 71660714) is 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2ccc(/N=N/c3cc(C)c(OC)c(C)c3)cc21.
What is the InChIKey of 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is JOCJLKOZTGUCPD-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-5-24-11-17(21(26)27)19(25)16-7-6-14(10-18(16)24)22-23-15-8-12(2)20(28-4)13(3)9-15/h6-11H,5H2,1-4H3,(H,26,27)/b23-22+.
What are the key properties of 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid?
1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[(4-methoxy-3,5-dimethylphenyl)diazenyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 71660714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).