1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde

C21H23NO — CID 87879389

IUPAC1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde
SMILESCCCCc1ccc(N2C=CCc3cc(C=O)ccc32)cc1C
InChIInChI=1S/C21H23NO/c1-3-4-6-18-9-10-20(13-16(18)2)22-12-5-7-19-14-17(15-23)8-11-21(19)22/h5,8-15H,3-4,6-7H2,1-2H3
InChIKeyWQBPBNPMTVHNDJ-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.36
Rot. Bonds5

About 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde

1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde (PubChem CID 87879389) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde.

Molecular Properties

Compound Name1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde
PubChem CID87879389
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde
SMILESCCCCc1ccc(N2C=CCc3cc(C=O)ccc32)cc1C
InChIInChI=1S/C21H23NO/c1-3-4-6-18-9-10-20(13-16(18)2)22-12-5-7-19-14-17(15-23)8-11-21(19)22/h5,8-15H,3-4,6-7H2,1-2H3
InChIKeyWQBPBNPMTVHNDJ-UHFFFAOYSA-N
XLogP5.36
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde?
The IUPAC name of 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde (CID 87879389) is 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde.
What is the SMILES notation for 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde?
The canonical SMILES for 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde is CCCCc1ccc(N2C=CCc3cc(C=O)ccc32)cc1C.
What is the InChIKey of 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde?
The InChIKey is WQBPBNPMTVHNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-3-4-6-18-9-10-20(13-16(18)2)22-12-5-7-19-14-17(15-23)8-11-21(19)22/h5,8-15H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde?
1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde has a molecular weight of 305.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-3-methylphenyl)-4H-quinoline-6-carbaldehyde is sourced from PubChem (CID 87879389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).