1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde

C20H15NO2 — CID 54753263

IUPAC1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
SMILESCc1ccccc1C#CCn1c(=O)c(C=O)cc2ccccc21
InChIInChI=1S/C20H15NO2/c1-15-7-2-3-8-16(15)10-6-12-21-19-11-5-4-9-17(19)13-18(14-22)20(21)23/h2-5,7-9,11,13-14H,12H2,1H3
InChIKeyIFVTXNRNXLAHEV-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.17
Rot. Bonds2

About 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde

1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde (PubChem CID 54753263) has the molecular formula C20H15NO2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
PubChem CID54753263
Molecular FormulaC20H15NO2
Molecular Weight301.35 g/mol
Exact Mass301.11
IUPAC Name1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
SMILESCc1ccccc1C#CCn1c(=O)c(C=O)cc2ccccc21
InChIInChI=1S/C20H15NO2/c1-15-7-2-3-8-16(15)10-6-12-21-19-11-5-4-9-17(19)13-18(14-22)20(21)23/h2-5,7-9,11,13-14H,12H2,1H3
InChIKeyIFVTXNRNXLAHEV-UHFFFAOYSA-N
XLogP3.17
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The IUPAC name of 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde (CID 54753263) is 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde is Cc1ccccc1C#CCn1c(=O)c(C=O)cc2ccccc21.
What is the InChIKey of 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The InChIKey is IFVTXNRNXLAHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2/c1-15-7-2-3-8-16(15)10-6-12-21-19-11-5-4-9-17(19)13-18(14-22)20(21)23/h2-5,7-9,11,13-14H,12H2,1H3.
What are the key properties of 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde has a molecular weight of 301.35 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylphenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 54753263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).