(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid

C15H15NO3 — CID 116985655

IUPAC(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c(=O)c(/C=C/C(=O)O)cc2ccccc21
InChIInChI=1S/C15H15NO3/c1-10(2)16-13-6-4-3-5-11(13)9-12(15(16)19)7-8-14(17)18/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeyJPMFTENFFGDBTH-BQYQJAHWSA-N
MW257.29 g/mol
LogP2.68
Rot. Bonds3

About (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid

(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid (PubChem CID 116985655) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
PubChem CID116985655
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid
SMILESCC(C)n1c(=O)c(/C=C/C(=O)O)cc2ccccc21
InChIInChI=1S/C15H15NO3/c1-10(2)16-13-6-4-3-5-11(13)9-12(15(16)19)7-8-14(17)18/h3-10H,1-2H3,(H,17,18)/b8-7+
InChIKeyJPMFTENFFGDBTH-BQYQJAHWSA-N
XLogP2.68
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.68
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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Related Compounds

(E)-3-(2-oxo-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)prop-2-enoic acid
CID 82523188
1-propan-2-yl-3-(sulfanylmethyl)quinolin-2-one
CID 116985641
(E)-3-(6-methyl-2-oxo-1-propan-2-yl-7,8-dihydro-5H-1,6-naphthyridin-3-yl)prop-2-enoic acid
CID 82521986
3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 71964428
3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)prop-2-enoic acid
CID 2736144
(E)-3-(4,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)prop-2-enoic acid
CID 84637191
3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
CID 67045077
(E)-3-(3-nitronaphthalen-2-yl)prop-2-enoic acid
CID 58683730
3-[4-(2-carboxyethenyl)-9,10-dioxoanthracen-1-yl]prop-2-enoic acid
CID 57107481
2-methoxy-1-propan-2-ylindole
CID 142640572
(E)-3-(4,9-dioxobenzo[f][1]benzofuran-2-yl)prop-2-enoic acid
CID 66561261
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 143212299

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid (CID 116985655) is (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid is CC(C)n1c(=O)c(/C=C/C(=O)O)cc2ccccc21.
What is the InChIKey of (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid?
The InChIKey is JPMFTENFFGDBTH-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(2)16-13-6-4-3-5-11(13)9-12(15(16)19)7-8-14(17)18/h3-10H,1-2H3,(H,17,18)/b8-7+.
What are the key properties of (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid?
(E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxo-1-propan-2-ylquinolin-3-yl)prop-2-enoic acid is sourced from PubChem (CID 116985655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).