4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

C35H49NO — CID 100982111

IUPAC4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C35H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-36-30-28-32(34-20-17-18-21-35(34)36)25-22-31-23-26-33(37)27-24-31/h17-18,20-28,30H,2-16,19,29H2,1H3
InChIKeyPMYYEJYDXDZZQO-UHFFFAOYSA-N
MW499.78 g/mol
LogP10.29
Rot. Bonds18

About 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one

4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 100982111) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID100982111
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21
InChIInChI=1S/C35H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-36-30-28-32(34-20-17-18-21-35(34)36)25-22-31-23-26-33(37)27-24-31/h17-18,20-28,30H,2-16,19,29H2,1H3
InChIKeyPMYYEJYDXDZZQO-UHFFFAOYSA-N
XLogP10.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 58082024
4-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385220
2-[4-[(2Z)-1-cyano-2-(1-hexadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177444113
(5Z)-3-butyl-5-[(2E)-2-(1-ethylquinolin-4-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2259718
2-[(4Z)-4-[(E)-but-2-enylidene]quinolin-1-yl]ethanol
CID 171517553
4-[2-(1,3-dimethylbenzimidazol-2-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101346222
4-[2-(1-methyl-1H-quinolin-1-ium-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
CID 101385219
1-butyl-4-[2-(2-methylphenyl)sulfanylprop-2-enylidene]quinoline
CID 118201329
4-[(4Z)-4-[(4E)-4-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)butylidene]quinolin-1-yl]butane-1-sulfonic acid
CID 10143112
3-[(4Z)-4-[(E,4Z)-4-(3-ethyl-4-oxo-2-sulfanylidene-1,3-oxazolidin-5-ylidene)but-2-enylidene]quinolin-1-yl]propane-1-sulfonic acid
CID 6443846
4-[2-[1-[13-[13-[4-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]-1-pyridinyl]tridecyldisulfanyl]tridecyl]-4-pyridinylidene]ethylidene]cyclohexa-2,5-dien-1-one
CID 101091301
10-methyl-3-[2-(4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]acridine-9-carboxylic acid
CID 154266016

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one (CID 100982111) is 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is CCCCCCCCCCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)c2ccccc21.
What is the InChIKey of 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is PMYYEJYDXDZZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-29-36-30-28-32(34-20-17-18-21-35(34)36)25-22-31-23-26-33(37)27-24-31/h17-18,20-28,30H,2-16,19,29H2,1H3.
What are the key properties of 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one?
4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 499.78 g/mol, XLogP of 10.29, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-octadecylquinolin-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 100982111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).