1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid

C21H19N3O6 — CID 144658108

IUPAC1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid
SMILESCCNC(=O)c1c(O)c2ccccc2n(OCc2ccc(C#N)cc2)c1=O.O=CO
InChIInChI=1S/C20H17N3O4.CH2O2/c1-2-22-19(25)17-18(24)15-5-3-4-6-16(15)23(20(17)26)27-12-14-9-7-13(11-21)8-10-14;2-1-3/h3-10,24H,2,12H2,1H3,(H,22,25);1H,(H,2,3)
InChIKeyICQLLWAQTMFWLV-UHFFFAOYSA-N
MW409.40 g/mol
LogP1.66
Rot. Bonds5

About 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid

1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid (PubChem CID 144658108) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid
PubChem CID144658108
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid
SMILESCCNC(=O)c1c(O)c2ccccc2n(OCc2ccc(C#N)cc2)c1=O.O=CO
InChIInChI=1S/C20H17N3O4.CH2O2/c1-2-22-19(25)17-18(24)15-5-3-4-6-16(15)23(20(17)26)27-12-14-9-7-13(11-21)8-10-14;2-1-3/h3-10,24H,2,12H2,1H3,(H,22,25);1H,(H,2,3)
InChIKeyICQLLWAQTMFWLV-UHFFFAOYSA-N
XLogP1.66
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid?
The IUPAC name of 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid (CID 144658108) is 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid.
What is the SMILES notation for 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid?
The canonical SMILES for 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid is CCNC(=O)c1c(O)c2ccccc2n(OCc2ccc(C#N)cc2)c1=O.O=CO.
What is the InChIKey of 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid?
The InChIKey is ICQLLWAQTMFWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4.CH2O2/c1-2-22-19(25)17-18(24)15-5-3-4-6-16(15)23(20(17)26)27-12-14-9-7-13(11-21)8-10-14;2-1-3/h3-10,24H,2,12H2,1H3,(H,22,25);1H,(H,2,3).
What are the key properties of 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid?
1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid has a molecular weight of 409.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methoxy]-N-ethyl-4-hydroxy-2-oxoquinoline-3-carboxamide;formic acid is sourced from PubChem (CID 144658108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).