4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

C21H18F3NO2 — CID 54051160

IUPAC4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)CC#CC1(C(F)(F)F)OC(=O)Nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H18F3NO2/c1-14(2)7-6-12-20(21(22,23)24)17-13-16(15-8-4-3-5-9-15)10-11-18(17)25-19(26)27-20/h3-5,8-11,13-14H,7H2,1-2H3,(H,25,26)
InChIKeyLSYNDZMZLKKDNB-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.72
Rot. Bonds2

About 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one

4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (PubChem CID 54051160) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
PubChem CID54051160
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
SMILESCC(C)CC#CC1(C(F)(F)F)OC(=O)Nc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C21H18F3NO2/c1-14(2)7-6-12-20(21(22,23)24)17-13-16(15-8-4-3-5-9-15)10-11-18(17)25-19(26)27-20/h3-5,8-11,13-14H,7H2,1-2H3,(H,25,26)
InChIKeyLSYNDZMZLKKDNB-UHFFFAOYSA-N
XLogP5.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The IUPAC name of 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one (CID 54051160) is 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one.
What is the SMILES notation for 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The canonical SMILES for 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is CC(C)CC#CC1(C(F)(F)F)OC(=O)Nc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
The InChIKey is LSYNDZMZLKKDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-14(2)7-6-12-20(21(22,23)24)17-13-16(15-8-4-3-5-9-15)10-11-18(17)25-19(26)27-20/h3-5,8-11,13-14H,7H2,1-2H3,(H,25,26).
What are the key properties of 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one?
4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one has a molecular weight of 373.37 g/mol, XLogP of 5.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpent-1-ynyl)-6-phenyl-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one is sourced from PubChem (CID 54051160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).