3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one

C21H19NO3 — CID 158522066

IUPAC3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESCCc1ccc(OC)c(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H19NO3/c1-3-14-8-11-20(25-2)17(12-14)19(23)10-9-16-13-15-6-4-5-7-18(15)22-21(16)24/h4-13H,3H2,1-2H3,(H,22,24)/b10-9+
InChIKeyNMAYFJHXYWIZAM-MDZDMXLPSA-N
MW333.39 g/mol
LogP4.00
Rot. Bonds5

About 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one

3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one (PubChem CID 158522066) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
PubChem CID158522066
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one
SMILESCCc1ccc(OC)c(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c1
InChIInChI=1S/C21H19NO3/c1-3-14-8-11-20(25-2)17(12-14)19(23)10-9-16-13-15-6-4-5-7-18(15)22-21(16)24/h4-13H,3H2,1-2H3,(H,22,24)/b10-9+
InChIKeyNMAYFJHXYWIZAM-MDZDMXLPSA-N
XLogP4.00
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one (CID 158522066) is 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one is CCc1ccc(OC)c(C(=O)/C=C/c2cc3ccccc3[nH]c2=O)c1.
What is the InChIKey of 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
The InChIKey is NMAYFJHXYWIZAM-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H19NO3/c1-3-14-8-11-20(25-2)17(12-14)19(23)10-9-16-13-15-6-4-5-7-18(15)22-21(16)24/h4-13H,3H2,1-2H3,(H,22,24)/b10-9+.
What are the key properties of 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one?
3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one has a molecular weight of 333.39 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-ethyl-2-methoxyphenyl)-3-oxoprop-1-enyl]-1H-quinolin-2-one is sourced from PubChem (CID 158522066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).