4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine

C16H18O — CID 70370119

IUPAC4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine
SMILESC=CC1=C(/C=C\C)OCc2ccccc2C1C
InChIInChI=1S/C16H18O/c1-4-8-16-14(5-2)12(3)15-10-7-6-9-13(15)11-17-16/h4-10,12H,2,11H2,1,3H3/b8-4-
InChIKeyVMIPBKFRYUAHIO-YWEYNIOJSA-N
MW226.32 g/mol
LogP4.34
Rot. Bonds2

About 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine

4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine (PubChem CID 70370119) has the molecular formula C16H18O and a molecular weight of 226.32 g/mol. Its IUPAC name is 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine.

Molecular Properties

Compound Name4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine
PubChem CID70370119
Molecular FormulaC16H18O
Molecular Weight226.32 g/mol
Exact Mass226.14
IUPAC Name4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine
SMILESC=CC1=C(/C=C\C)OCc2ccccc2C1C
InChIInChI=1S/C16H18O/c1-4-8-16-14(5-2)12(3)15-10-7-6-9-13(15)11-17-16/h4-10,12H,2,11H2,1,3H3/b8-4-
InChIKeyVMIPBKFRYUAHIO-YWEYNIOJSA-N
XLogP4.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine?
The IUPAC name of 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine (CID 70370119) is 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine.
What is the SMILES notation for 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine?
The canonical SMILES for 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine is C=CC1=C(/C=C\C)OCc2ccccc2C1C.
What is the InChIKey of 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine?
The InChIKey is VMIPBKFRYUAHIO-YWEYNIOJSA-N. The full InChI is InChI=1S/C16H18O/c1-4-8-16-14(5-2)12(3)15-10-7-6-9-13(15)11-17-16/h4-10,12H,2,11H2,1,3H3/b8-4-.
What are the key properties of 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine?
4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine has a molecular weight of 226.32 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-5-methyl-3-[(Z)-prop-1-enyl]-1,5-dihydro-2-benzoxepine is sourced from PubChem (CID 70370119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).