4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one

C18H21NO3 — CID 123526852

IUPAC4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one
SMILESCCCCc1cc(=O)[nH]c2c(C=C3OC3C)c(OC)ccc12
InChIInChI=1S/C18H21NO3/c1-4-5-6-12-9-17(20)19-18-13(12)7-8-15(21-3)14(18)10-16-11(2)22-16/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeySETLGONEZWFNMZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.64
Rot. Bonds5

About 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one

4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one (PubChem CID 123526852) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one
PubChem CID123526852
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Name4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one
SMILESCCCCc1cc(=O)[nH]c2c(C=C3OC3C)c(OC)ccc12
InChIInChI=1S/C18H21NO3/c1-4-5-6-12-9-17(20)19-18-13(12)7-8-15(21-3)14(18)10-16-11(2)22-16/h7-11H,4-6H2,1-3H3,(H,19,20)
InChIKeySETLGONEZWFNMZ-UHFFFAOYSA-N
XLogP3.64
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one?
The IUPAC name of 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one (CID 123526852) is 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one?
The canonical SMILES for 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one is CCCCc1cc(=O)[nH]c2c(C=C3OC3C)c(OC)ccc12.
What is the InChIKey of 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one?
The InChIKey is SETLGONEZWFNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-5-6-12-9-17(20)19-18-13(12)7-8-15(21-3)14(18)10-16-11(2)22-16/h7-11H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one?
4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one has a molecular weight of 299.37 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-methoxy-8-[(3-methyloxiran-2-ylidene)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 123526852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).