2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

C16H15NO2 — CID 71387303

IUPAC2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C=Cc2ccc(N)c(=O)cc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H2,17,18)
InChIKeyHFPIBYZHNDISOK-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.81
Rot. Bonds3

About 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 71387303) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID71387303
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1ccc(C=Cc2ccc(N)c(=O)cc2)cc1
InChIInChI=1S/C16H15NO2/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H2,17,18)
InChIKeyHFPIBYZHNDISOK-UHFFFAOYSA-N
XLogP2.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
1-methoxy-4-prop-1-enylbenzene
CID 67322568
5-[(E)-2-(4-methoxyphenyl)ethenyl]pyrimidine-4,6-diamine
CID 12060375
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
CID 135078844
CID 135078844
1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 21449166
methyl 4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzoate
CID 77432563
ethanamine;1-ethyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 159851450

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (CID 71387303) is 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is COc1ccc(C=Cc2ccc(N)c(=O)cc2)cc1.
What is the InChIKey of 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is HFPIBYZHNDISOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c1-19-14-8-4-12(5-9-14)2-3-13-6-10-15(17)16(18)11-7-13/h2-11H,1H3,(H2,17,18).
What are the key properties of 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 253.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 71387303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).