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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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).