1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid

C21H20N2O6 — CID 174519555

IUPAC1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(OCC)c(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1
InChIInChI=1S/C21H20N2O6/c1-3-28-13-9-10-18(29-4-2)16(11-13)22-21(27)23-12-15(20(25)26)19(24)14-7-5-6-8-17(14)23/h5-12H,3-4H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyUMVSMENXEJEJKE-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.58
Rot. Bonds6

About 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid

1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 174519555) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
PubChem CID174519555
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Name1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
SMILESCCOc1ccc(OCC)c(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1
InChIInChI=1S/C21H20N2O6/c1-3-28-13-9-10-18(29-4-2)16(11-13)22-21(27)23-12-15(20(25)26)19(24)14-7-5-6-8-17(14)23/h5-12H,3-4H2,1-2H3,(H,22,27)(H,25,26)
InChIKeyUMVSMENXEJEJKE-UHFFFAOYSA-N
XLogP3.58
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-amino-2-(4-ethoxyphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174519567
1-[(2-ethylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532573
4-oxo-1-[[2-(2-phenoxyphenyl)phenyl]carbamoyl]quinoline-3-carboxylic acid
CID 174532619
1-[[2-(4-methylphenyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174692298
N-(2,5-diethoxyphenyl)pyrrolidine-1-carboxamide
CID 115581858
1-[(4-methyl-2-pyridinyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532548
N-(2,5-diethoxyphenyl)-2-ethoxybenzamide
CID 43000684
1-[(2-morpholin-4-ylphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532634
1-[2-(3-chloro-4-ethoxyphenyl)-2-oxoethyl]-4-oxoquinoline-3-carboxylic acid
CID 155322926
N-(2,5-diethoxyphenyl)-2-ethylsulfonylbenzamide
CID 33182974
1-[[3-amino-5-(trifluoromethyl)phenyl]carbamoyl]-4-oxoquinoline-3-carboxylic acid
CID 174532607
N-(2,5-diethoxyphenyl)-4-phenoxybutanamide
CID 31526572

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid (CID 174519555) is 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid is CCOc1ccc(OCC)c(NC(=O)n2cc(C(=O)O)c(=O)c3ccccc32)c1.
What is the InChIKey of 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid?
The InChIKey is UMVSMENXEJEJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-3-28-13-9-10-18(29-4-2)16(11-13)22-21(27)23-12-15(20(25)26)19(24)14-7-5-6-8-17(14)23/h5-12H,3-4H2,1-2H3,(H,22,27)(H,25,26).
What are the key properties of 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid?
1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 396.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-diethoxyphenyl)carbamoyl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 174519555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).