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

C30H38N2O4 — CID 159340253

IUPAC3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(C(C)(C)C)cc1.O=C=O
InChIInChI=1S/C29H38N2O2.CO2/c1-6-7-8-11-24(32)12-9-10-13-27-30-26-20-21(2)14-19-25(26)28(33)31(27)23-17-15-22(16-18-23)29(3,4)5;2-1-3/h14-20H,6-13H2,1-5H3;
InChIKeyLGAYBVGFGMQTQJ-UHFFFAOYSA-N
MW490.64 g/mol
LogP6.27
Rot. Bonds10

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

3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide (PubChem CID 159340253) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide
PubChem CID159340253
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(C(C)(C)C)cc1.O=C=O
InChIInChI=1S/C29H38N2O2.CO2/c1-6-7-8-11-24(32)12-9-10-13-27-30-26-20-21(2)14-19-25(26)28(33)31(27)23-17-15-22(16-18-23)29(3,4)5;2-1-3/h14-20H,6-13H2,1-5H3;
InChIKeyLGAYBVGFGMQTQJ-UHFFFAOYSA-N
XLogP6.27
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 56.27
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

carbon dioxide;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one
CID 159618472
carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 157394225
CID 87756550
CID 87756550
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]methyl N-tert-butylcarbamate
CID 24989164
2-[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]guanidine
CID 24989132
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
3-amino-7-fluoro-2-pentylquinazolin-4-one
CID 162716107
2-butyl-3-[4-[(1-tert-butylpyrrolidin-3-yl)amino]phenyl]quinazolin-4-one
CID 91476912
N-[4-(2-butyl-4-oxoquinazolin-3-yl)phenyl]-N-methylpyrrolidine-1-carboxamide
CID 143730756
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960305

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide?
The IUPAC name of 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide (CID 159340253) is 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide?
The canonical SMILES for 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide is CCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1ccc(C(C)(C)C)cc1.O=C=O.
What is the InChIKey of 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide?
The InChIKey is LGAYBVGFGMQTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O2.CO2/c1-6-7-8-11-24(32)12-9-10-13-27-30-26-20-21(2)14-19-25(26)28(33)31(27)23-17-15-22(16-18-23)29(3,4)5;2-1-3/h14-20H,6-13H2,1-5H3;.
What are the key properties of 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide?
3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide has a molecular weight of 490.64 g/mol, XLogP of 6.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one;carbon dioxide is sourced from PubChem (CID 159340253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).