2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid

C18H17ClN2O6 — CID 73242600

IUPAC2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid
SMILESCN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H16N2O2.ClHO4/c1-20(2)14-10-7-13(8-11-14)9-12-17-19-18(21)15-5-3-4-6-16(15)22-17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)
InChIKeyQCIJMSIXLDEPQQ-UHFFFAOYSA-N
MW392.80 g/mol
LogP-0.70
Rot. Bonds3

About 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid

2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid (PubChem CID 73242600) has the molecular formula C18H17ClN2O6 and a molecular weight of 392.80 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid
PubChem CID73242600
Molecular FormulaC18H17ClN2O6
Molecular Weight392.80 g/mol
Exact Mass392.08
IUPAC Name2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid
SMILESCN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C18H16N2O2.ClHO4/c1-20(2)14-10-7-13(8-11-14)9-12-17-19-18(21)15-5-3-4-6-16(15)22-17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5)
InChIKeyQCIJMSIXLDEPQQ-UHFFFAOYSA-N
XLogP-0.70
TPSA135.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 5-0.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-methylphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 4885938
2-[2-(4-methoxyphenyl)ethenyl]-1,3-benzoxazin-4-one
CID 3122852
2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]chromen-4-one
CID 67991191
2-[2-(5-methylfuran-2-yl)ethenyl]-1,3-benzoxazin-4-one
CID 4891351
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazol-6-ol
CID 69474101
N,N-dimethyl-4-[2-(5-phenyl-1,3-benzoxazol-2-yl)ethenyl]aniline
CID 3723624
2-(2-thiophen-2-ylethenyl)-1,3-benzoxazin-4-one
CID 4888492
[2-[(Z)-2-(4-oxo-1,3-benzoxazin-2-yl)ethenyl]phenyl] acetate
CID 92955813
CID 173417054
CID 173417054
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
4-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-N,N-diphenylaniline
CID 20692325

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid?
The IUPAC name of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid (CID 73242600) is 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid.
What is the SMILES notation for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid?
The canonical SMILES for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid is CN(C)c1ccc(C=Cc2nc(=O)c3ccccc3o2)cc1.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid?
The InChIKey is QCIJMSIXLDEPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2.ClHO4/c1-20(2)14-10-7-13(8-11-14)9-12-17-19-18(21)15-5-3-4-6-16(15)22-17;2-1(3,4)5/h3-12H,1-2H3;(H,2,3,4,5).
What are the key properties of 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid?
2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid has a molecular weight of 392.80 g/mol, XLogP of -0.70, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzoxazin-4-one;perchloric acid is sourced from PubChem (CID 73242600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).