(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid

C30H37N3O4 — CID 158942785

IUPAC(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCN1CCCc2cc(/C=C/C=O)ccc21.O=C(O)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C20H29NO.C10H8N2O3/c1-2-3-4-5-6-7-14-21-15-8-11-19-17-18(10-9-16-22)12-13-20(19)21;13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h9-10,12-13,16-17H,2-8,11,14-15H2,1H3;1-5H,6H2,(H,14,15)/b10-9+;
InChIKeyJKLOAHJKWSEDTA-RRABGKBLSA-N
MW503.64 g/mol
LogP5.88
Rot. Bonds11

About (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid

(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid (PubChem CID 158942785) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
PubChem CID158942785
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid
SMILESCCCCCCCCN1CCCc2cc(/C=C/C=O)ccc21.O=C(O)C1=NN(c2ccccc2)C(=O)C1
InChIInChI=1S/C20H29NO.C10H8N2O3/c1-2-3-4-5-6-7-14-21-15-8-11-19-17-18(10-9-16-22)12-13-20(19)21;13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h9-10,12-13,16-17H,2-8,11,14-15H2,1H3;1-5H,6H2,(H,14,15)/b10-9+;
InChIKeyJKLOAHJKWSEDTA-RRABGKBLSA-N
XLogP5.88
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(1-butyl-2,3-dihydroindol-5-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
CID 76574437
4-(6-formyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 3669719
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
1-hexyl-3,4-dihydro-2H-quinolin-6-ol;hydroiodide
CID 13300508
(1-heptyl-3,4-dihydro-2H-quinolin-6-yl)methanamine
CID 63527146
(2Z,4E)-2-cyano-5-(11-decyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 90278490
(2Z,4E)-5-[3-[(1E,3Z)-4-carboxy-4-cyanobuta-1,3-dienyl]-11-hexyl-5,6-dihydrobenzo[b][1]benzazepin-8-yl]-2-cyanopenta-2,4-dienoic acid
CID 149308030
1-(3-hydroxyphenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 83889206
(2Z,4E)-2-formyloxy-5-(11-octadecyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)penta-2,4-dienoic acid
CID 58419428
(E)-3-(11-methyl-5,6-dihydrobenzo[b][1]benzazepin-3-yl)prop-2-enal
CID 88907227
1-dodecylpyrrolidin-2-one
CID 70222371
1-hexylpyrrolidin-2-one
CID 158904818

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid?
The IUPAC name of (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid (CID 158942785) is (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid is CCCCCCCCN1CCCc2cc(/C=C/C=O)ccc21.O=C(O)C1=NN(c2ccccc2)C(=O)C1.
What is the InChIKey of (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid?
The InChIKey is JKLOAHJKWSEDTA-RRABGKBLSA-N. The full InChI is InChI=1S/C20H29NO.C10H8N2O3/c1-2-3-4-5-6-7-14-21-15-8-11-19-17-18(10-9-16-22)12-13-20(19)21;13-9-6-8(10(14)15)11-12(9)7-4-2-1-3-5-7/h9-10,12-13,16-17H,2-8,11,14-15H2,1H3;1-5H,6H2,(H,14,15)/b10-9+;.
What are the key properties of (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid?
(E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 5.88, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-octyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enal;5-oxo-1-phenyl-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 158942785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).