N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

C21H21ClN2O4 — CID 20862019

IUPACN-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCOc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-24-17-7-4-3-6-15(17)19(13-21(24)26)28-11-5-8-20(25)23-14-9-10-18(27-2)16(22)12-14/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)
InChIKeyIDUZENNRZGYEBI-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.00
Rot. Bonds7

About N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (PubChem CID 20862019) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
PubChem CID20862019
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCOc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl
InChIInChI=1S/C21H21ClN2O4/c1-24-17-7-4-3-6-15(17)19(13-21(24)26)28-11-5-8-20(25)23-14-9-10-18(27-2)16(22)12-14/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)
InChIKeyIDUZENNRZGYEBI-UHFFFAOYSA-N
XLogP4.00
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.00
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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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (CID 20862019) is N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is COc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The InChIKey is IDUZENNRZGYEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-24-17-7-4-3-6-15(17)19(13-21(24)26)28-11-5-8-20(25)23-14-9-10-18(27-2)16(22)12-14/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25).
What are the key properties of N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide has a molecular weight of 400.86 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is sourced from PubChem (CID 20862019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).