3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid

C20H17NO4 — CID 126801695

IUPAC3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCN1C(=O)CCc2cc(C(=O)C=Cc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C20H17NO4/c1-21-17-8-6-15(12-14(17)7-10-19(21)23)18(22)9-5-13-3-2-4-16(11-13)20(24)25/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,25)
InChIKeyCQYXRRAPMCMVNX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.19
Rot. Bonds4

About 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid

3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 126801695) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID126801695
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid
SMILESCN1C(=O)CCc2cc(C(=O)C=Cc3cccc(C(=O)O)c3)ccc21
InChIInChI=1S/C20H17NO4/c1-21-17-8-6-15(12-14(17)7-10-19(21)23)18(22)9-5-13-3-2-4-16(11-13)20(24)25/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,25)
InChIKeyCQYXRRAPMCMVNX-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.19
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-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid (CID 126801695) is 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid is CN1C(=O)CCc2cc(C(=O)C=Cc3cccc(C(=O)O)c3)ccc21.
What is the InChIKey of 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is CQYXRRAPMCMVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-21-17-8-6-15(12-14(17)7-10-19(21)23)18(22)9-5-13-3-2-4-16(11-13)20(24)25/h2-6,8-9,11-12H,7,10H2,1H3,(H,24,25).
What are the key properties of 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid?
3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 335.36 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 126801695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).