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

C19H12ClNO2 — CID 54753262

IUPAC1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2n(CC#Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H12ClNO2/c20-17-9-3-1-6-14(17)8-5-11-21-18-10-4-2-7-15(18)12-16(13-22)19(21)23/h1-4,6-7,9-10,12-13H,11H2
InChIKeyQXMDEFKWQSVYBQ-UHFFFAOYSA-N
MW321.76 g/mol
LogP3.52
Rot. Bonds2

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

1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde (PubChem CID 54753262) has the molecular formula C19H12ClNO2 and a molecular weight of 321.76 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
PubChem CID54753262
Molecular FormulaC19H12ClNO2
Molecular Weight321.76 g/mol
Exact Mass321.06
IUPAC Name1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde
SMILESO=Cc1cc2ccccc2n(CC#Cc2ccccc2Cl)c1=O
InChIInChI=1S/C19H12ClNO2/c20-17-9-3-1-6-14(17)8-5-11-21-18-10-4-2-7-15(18)12-16(13-22)19(21)23/h1-4,6-7,9-10,12-13H,11H2
InChIKeyQXMDEFKWQSVYBQ-UHFFFAOYSA-N
XLogP3.52
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 53.52
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-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The IUPAC name of 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde (CID 54753262) is 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde.
What is the SMILES notation for 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The canonical SMILES for 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde is O=Cc1cc2ccccc2n(CC#Cc2ccccc2Cl)c1=O.
What is the InChIKey of 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
The InChIKey is QXMDEFKWQSVYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClNO2/c20-17-9-3-1-6-14(17)8-5-11-21-18-10-4-2-7-15(18)12-16(13-22)19(21)23/h1-4,6-7,9-10,12-13H,11H2.
What are the key properties of 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde?
1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde has a molecular weight of 321.76 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)prop-2-ynyl]-2-oxoquinoline-3-carbaldehyde is sourced from PubChem (CID 54753262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).