methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate

C17H21NO3 — CID 18800850

IUPACmethyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1CCCCN=C1OC
InChIInChI=1S/C17H21NO3/c1-20-16-14(8-5-6-12-18-16)11-10-13-7-3-4-9-15(13)17(19)21-2/h3-4,7,9-11,14H,5-6,8,12H2,1-2H3/b11-10+
InChIKeyUHTIIIXIONGQLF-ZHACJKMWSA-N
MW287.36 g/mol
LogP3.33
Rot. Bonds3

About methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate

methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate (PubChem CID 18800850) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate
PubChem CID18800850
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Namemethyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate
SMILESCOC(=O)c1ccccc1/C=C/C1CCCCN=C1OC
InChIInChI=1S/C17H21NO3/c1-20-16-14(8-5-6-12-18-16)11-10-13-7-3-4-9-15(13)17(19)21-2/h3-4,7,9-11,14H,5-6,8,12H2,1-2H3/b11-10+
InChIKeyUHTIIIXIONGQLF-ZHACJKMWSA-N
XLogP3.33
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate?
The IUPAC name of methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate (CID 18800850) is methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate.
What is the SMILES notation for methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate?
The canonical SMILES for methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate is COC(=O)c1ccccc1/C=C/C1CCCCN=C1OC.
What is the InChIKey of methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate?
The InChIKey is UHTIIIXIONGQLF-ZHACJKMWSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-16-14(8-5-6-12-18-16)11-10-13-7-3-4-9-15(13)17(19)21-2/h3-4,7,9-11,14H,5-6,8,12H2,1-2H3/b11-10+.
What are the key properties of methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate?
methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate has a molecular weight of 287.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(E)-2-(7-methoxy-3,4,5,6-tetrahydro-2H-azepin-6-yl)ethenyl]benzoate is sourced from PubChem (CID 18800850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).