8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde

C51H83NO4 — CID 10887231

IUPAC8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde
SMILESCCCCCCCCCCCCOc1cc2cc(C=O)c3nc(C)ccc3c2c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H83NO4/c1-5-8-11-14-17-20-23-26-29-32-37-54-47-41-44-40-45(42-53)49-46(36-35-43(4)52-49)48(44)51(56-39-34-31-28-25-22-19-16-13-10-7-3)50(47)55-38-33-30-27-24-21-18-15-12-9-6-2/h35-36,40-42H,5-34,37-39H2,1-4H3
InChIKeyQKOGMYGKMZOTCW-UHFFFAOYSA-N
MW774.23 g/mol
LogP16.41
Rot. Bonds37

About 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde

8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde (PubChem CID 10887231) has the molecular formula C51H83NO4 and a molecular weight of 774.23 g/mol. Its IUPAC name is 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde.

Molecular Properties

Compound Name8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde
PubChem CID10887231
Molecular FormulaC51H83NO4
Molecular Weight774.23 g/mol
Exact Mass773.63
IUPAC Name8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde
SMILESCCCCCCCCCCCCOc1cc2cc(C=O)c3nc(C)ccc3c2c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C51H83NO4/c1-5-8-11-14-17-20-23-26-29-32-37-54-47-41-44-40-45(42-53)49-46(36-35-43(4)52-49)48(44)51(56-39-34-31-28-25-22-19-16-13-10-7-3)50(47)55-38-33-30-27-24-21-18-15-12-9-6-2/h35-36,40-42H,5-34,37-39H2,1-4H3
InChIKeyQKOGMYGKMZOTCW-UHFFFAOYSA-N
XLogP16.41
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.23
LogP ≤ 516.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-hexoxy-2-methylquinolin-8-ol
CID 101001926
1,5-diheptoxynaphthalene-2,6-dicarbaldehyde
CID 102384866
3,4,5-trihexoxybenzaldehyde
CID 15316903
1-dodecoxycoronene
CID 137441070
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
CID 151384838
4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(4-formyl-2,5-dioctoxyphenyl)ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]-2,5-dioctoxybenzaldehyde
CID 101201557
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
2-heptoxynaphthalene-1-carbaldehyde
CID 43505602
5-methoxy-2-undecoxybenzaldehyde
CID 15617492
3-hexoxy-6-methylpyridine-2-carboxylic acid
CID 79156664

Frequently Asked Questions

What is the IUPAC name of 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde?
The IUPAC name of 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde (CID 10887231) is 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde.
What is the SMILES notation for 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde?
The canonical SMILES for 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde is CCCCCCCCCCCCOc1cc2cc(C=O)c3nc(C)ccc3c2c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde?
The InChIKey is QKOGMYGKMZOTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H83NO4/c1-5-8-11-14-17-20-23-26-29-32-37-54-47-41-44-40-45(42-53)49-46(36-35-43(4)52-49)48(44)51(56-39-34-31-28-25-22-19-16-13-10-7-3)50(47)55-38-33-30-27-24-21-18-15-12-9-6-2/h35-36,40-42H,5-34,37-39H2,1-4H3.
What are the key properties of 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde?
8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde has a molecular weight of 774.23 g/mol, XLogP of 16.41, 37 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9,10-tridodecoxy-3-methylbenzo[f]quinoline-5-carbaldehyde is sourced from PubChem (CID 10887231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).