2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine

C20H21NO — CID 155569924

IUPAC2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine
SMILESCc1ccc(/C=C/C2=Nc3ccccc3OC(C)(C)C2)cc1
InChIInChI=1S/C20H21NO/c1-15-8-10-16(11-9-15)12-13-17-14-20(2,3)22-19-7-5-4-6-18(19)21-17/h4-13H,14H2,1-3H3/b13-12+
InChIKeyIBOYIBIBZAYUMZ-OUKQBFOZSA-N
MW291.39 g/mol
LogP5.34
Rot. Bonds2

About 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine

2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine (PubChem CID 155569924) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine.

Molecular Properties

Compound Name2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine
PubChem CID155569924
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine
SMILESCc1ccc(/C=C/C2=Nc3ccccc3OC(C)(C)C2)cc1
InChIInChI=1S/C20H21NO/c1-15-8-10-16(11-9-15)12-13-17-14-20(2,3)22-19-7-5-4-6-18(19)21-17/h4-13H,14H2,1-3H3/b13-12+
InChIKeyIBOYIBIBZAYUMZ-OUKQBFOZSA-N
XLogP5.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
(E)-N-(2,2-dimethyl-4-oxo-3H-chromen-6-yl)-3-(4-methylphenyl)prop-2-enamide
CID 108765411
4-methyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 14366502
(2S)-2-methyl-3-phenyl-1,4-benzoxazin-2-ol
CID 642745
1-methyl-2-[2-(4-methylphenyl)ethenyl]benzimidazole
CID 54355497
4-methyl-N,N-bis[4-[2-[4-(4-methylphenyl)phenyl]ethenyl]phenyl]aniline
CID 59805421
N-methyl-4-[2-[4-[2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-N-phenylaniline
CID 155621570
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
4-(2-phenylethenyl)-1,3-dihydro-1,5-benzodiazepin-2-one
CID 621552
N,N-diphenyl-4-[4-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline;N,N-diphenyl-4-[4-[2-(4-phenylphenyl)ethenyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]buta-1,3-dienyl]phenyl]aniline;4-methyl-N-(4-methylphenyl)-N-[4-[4-(2-phenylethenyl)phenyl]phenyl]aniline
CID 160612024

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine?
The IUPAC name of 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine (CID 155569924) is 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine.
What is the SMILES notation for 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine?
The canonical SMILES for 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine is Cc1ccc(/C=C/C2=Nc3ccccc3OC(C)(C)C2)cc1.
What is the InChIKey of 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine?
The InChIKey is IBOYIBIBZAYUMZ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO/c1-15-8-10-16(11-9-15)12-13-17-14-20(2,3)22-19-7-5-4-6-18(19)21-17/h4-13H,14H2,1-3H3/b13-12+.
What are the key properties of 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine?
2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine has a molecular weight of 291.39 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(E)-2-(4-methylphenyl)ethenyl]-3H-1,5-benzoxazepine is sourced from PubChem (CID 155569924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).