ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate

C18H23NO4 — CID 10615422

IUPACethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate
SMILESCCCCC1(O)C(=O)N(C)c2ccccc2/C1=C\C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-6-11-18(22)14(12-16(20)23-5-2)13-9-7-8-10-15(13)19(3)17(18)21/h7-10,12,22H,4-6,11H2,1-3H3/b14-12+
InChIKeySXZLSODDXKOBSB-WYMLVPIESA-N
MW317.39 g/mol
LogP2.53
Rot. Bonds5

About ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate

ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate (PubChem CID 10615422) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate
PubChem CID10615422
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Nameethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate
SMILESCCCCC1(O)C(=O)N(C)c2ccccc2/C1=C\C(=O)OCC
InChIInChI=1S/C18H23NO4/c1-4-6-11-18(22)14(12-16(20)23-5-2)13-9-7-8-10-15(13)19(3)17(18)21/h7-10,12,22H,4-6,11H2,1-3H3/b14-12+
InChIKeySXZLSODDXKOBSB-WYMLVPIESA-N
XLogP2.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate (CID 10615422) is ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate is CCCCC1(O)C(=O)N(C)c2ccccc2/C1=C\C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate?
The InChIKey is SXZLSODDXKOBSB-WYMLVPIESA-N. The full InChI is InChI=1S/C18H23NO4/c1-4-6-11-18(22)14(12-16(20)23-5-2)13-9-7-8-10-15(13)19(3)17(18)21/h7-10,12,22H,4-6,11H2,1-3H3/b14-12+.
What are the key properties of ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate?
ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate has a molecular weight of 317.39 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate is sourced from PubChem (CID 10615422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).