butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate

C22H23NO5 — CID 140995779

IUPACbutyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C22H23NO5/c1-4-5-12-28-22(25)20-19(14-10-11-17(26-2)18(13-14)27-3)15-8-6-7-9-16(15)23-21(20)24/h6-11,13H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyGQLWPINUSLPIDH-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.17
Rot. Bonds7

About butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate

butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate (PubChem CID 140995779) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
PubChem CID140995779
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Namebutyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate
SMILESCCCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2ccccc2[nH]c1=O
InChIInChI=1S/C22H23NO5/c1-4-5-12-28-22(25)20-19(14-10-11-17(26-2)18(13-14)27-3)15-8-6-7-9-16(15)23-21(20)24/h6-11,13H,4-5,12H2,1-3H3,(H,23,24)
InChIKeyGQLWPINUSLPIDH-UHFFFAOYSA-N
XLogP4.17
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(3,4-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carboxylate
CID 50923214
methyl 1-(3,4-dimethoxyphenyl)-9H-carbazole-2-carboxylate
CID 150364727
diethyl 4-(3-methoxy-4-pentoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 19232519
butyl 1-(3,4-dimethoxyphenyl)-9-methylpyrido[3,4-b]indole-3-carboxylate
CID 141484492
ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-2-imino-5-oxo-6H-pyrano[3,2-c]quinoline-3-carboxylate
CID 137316048
butyl 4-(3,4-dimethoxyphenyl)-2-(imidazol-1-ylmethyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 22097656
8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
butyl 4-[(4-hydroxy-6,7-dimethoxy-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 54682431
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
2-(3,4-dimethoxyphenyl)-3-propyl-1H-indole;ethane
CID 143177705
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-1H-indole
CID 69375185
ethyl 4-(dimethoxymethyl)-2-oxo-1H-quinoline-3-carboxylate
CID 21474001

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate?
The IUPAC name of butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate (CID 140995779) is butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate.
What is the SMILES notation for butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate?
The canonical SMILES for butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate is CCCCOC(=O)c1c(-c2ccc(OC)c(OC)c2)c2ccccc2[nH]c1=O.
What is the InChIKey of butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate?
The InChIKey is GQLWPINUSLPIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-5-12-28-22(25)20-19(14-10-11-17(26-2)18(13-14)27-3)15-8-6-7-9-16(15)23-21(20)24/h6-11,13H,4-5,12H2,1-3H3,(H,23,24).
What are the key properties of butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate?
butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3,4-dimethoxyphenyl)-2-oxo-1H-quinoline-3-carboxylate is sourced from PubChem (CID 140995779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).