carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one

C28H34N2O4 — CID 159618472

IUPACcarbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(CC)cc1.O=C=O
InChIInChI=1S/C27H34N2O2.CO2/c1-4-6-7-10-23(30)11-8-9-12-26-28-25-19-20(3)13-18-24(25)27(31)29(26)22-16-14-21(5-2)15-17-22;2-1-3/h13-19H,4-12H2,1-3H3;
InChIKeyMNOYYEPVPJLTAB-UHFFFAOYSA-N
MW462.59 g/mol
LogP5.54
Rot. Bonds11

About carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one

carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one (PubChem CID 159618472) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one.

Molecular Properties

Compound Namecarbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one
PubChem CID159618472
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Namecarbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(CC)cc1.O=C=O
InChIInChI=1S/C27H34N2O2.CO2/c1-4-6-7-10-23(30)11-8-9-12-26-28-25-19-20(3)13-18-24(25)27(31)29(26)22-16-14-21(5-2)15-17-22;2-1-3/h13-19H,4-12H2,1-3H3;
InChIKeyMNOYYEPVPJLTAB-UHFFFAOYSA-N
XLogP5.54
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide
CID 159340253
carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 157394225
CID 87756550
CID 87756550
2-(2-chloroethyl)-1-(4-ethylphenyl)-5-methylbenzimidazole
CID 43666954
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methylhexanamide
CID 42721726
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960305
[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]methyl N-tert-butylcarbamate
CID 24989164
3-amino-7-fluoro-2-pentylquinazolin-4-one
CID 162716107
1-(4-methylphenyl)dodecan-3-one
CID 105086419
N-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-hexylhexanamide
CID 42721882

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one?
The IUPAC name of carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one (CID 159618472) is carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one.
What is the SMILES notation for carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one?
The canonical SMILES for carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one is CCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(CC)cc1.O=C=O.
What is the InChIKey of carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one?
The InChIKey is MNOYYEPVPJLTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2.CO2/c1-4-6-7-10-23(30)11-8-9-12-26-28-25-19-20(3)13-18-24(25)27(31)29(26)22-16-14-21(5-2)15-17-22;2-1-3/h13-19H,4-12H2,1-3H3;.
What are the key properties of carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one?
carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one has a molecular weight of 462.59 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one is sourced from PubChem (CID 159618472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).