carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C27H29F3N2O4 — CID 157394225

IUPACcarbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1cccc(C(F)(F)F)c1.O=C=O
InChIInChI=1S/C26H29F3N2O2.CO2/c1-3-4-5-11-21(32)12-6-7-13-24-30-23-16-18(2)14-15-22(23)25(33)31(24)20-10-8-9-19(17-20)26(27,28)29;2-1-3/h8-10,14-17H,3-7,11-13H2,1-2H3;
InChIKeyBMJLIPZPKPXZBH-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.99
Rot. Bonds10

About carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 157394225) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Namecarbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID157394225
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Namecarbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1cccc(C(F)(F)F)c1.O=C=O
InChIInChI=1S/C26H29F3N2O2.CO2/c1-3-4-5-11-21(32)12-6-7-13-24-30-23-16-18(2)14-15-22(23)25(33)31(24)20-10-8-9-19(17-20)26(27,28)29;2-1-3/h8-10,14-17H,3-7,11-13H2,1-2H3;
InChIKeyBMJLIPZPKPXZBH-UHFFFAOYSA-N
XLogP5.99
TPSA86.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.99
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;3-(4-ethylphenyl)-7-methyl-2-(5-oxodecyl)quinazolin-4-one
CID 159618472
6-methyl-2-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 134118287
2-(3-aminopropyl)-5-fluoro-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 90236609
N-butyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 42744071
2-propyl-3-[3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine
CID 117165971
2-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanyl-N-pentylbutanamide
CID 42735235
3-amino-7-fluoro-2-pentylquinazolin-4-one
CID 162716107
2-[(4-oxo-3H-quinazolin-2-yl)sulfanylmethyl]-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 135533146
6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 1070659
N-benzyl-6-[4-oxo-3-[3-(trifluoromethyl)phenyl]quinazolin-2-yl]sulfanylhexanamide
CID 4214188
N-butyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]hexanamide
CID 3293377

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 157394225) is carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is CCCCCC(=O)CCCCc1nc2cc(C)ccc2c(=O)n1-c1cccc(C(F)(F)F)c1.O=C=O.
What is the InChIKey of carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is BMJLIPZPKPXZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N2O2.CO2/c1-3-4-5-11-21(32)12-6-7-13-24-30-23-16-18(2)14-15-22(23)25(33)31(24)20-10-8-9-19(17-20)26(27,28)29;2-1-3/h8-10,14-17H,3-7,11-13H2,1-2H3;.
What are the key properties of carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 502.53 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;7-methyl-2-(5-oxodecyl)-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 157394225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).