1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one

C26H23NO3 — CID 143632818

IUPAC1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESO=C(Cn1ccc(OCc2ccccc2)cc1=O)c1ccc2c(c1)CCC#CCC2
InChIInChI=1S/C26H23NO3/c28-25(23-13-12-21-10-6-1-2-7-11-22(21)16-23)18-27-15-14-24(17-26(27)29)30-19-20-8-4-3-5-9-20/h3-5,8-9,12-17H,6-7,10-11,18-19H2
InChIKeyVELRHNGAWOXOIF-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.19
Rot. Bonds6

About 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one

1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one (PubChem CID 143632818) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
PubChem CID143632818
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
SMILESO=C(Cn1ccc(OCc2ccccc2)cc1=O)c1ccc2c(c1)CCC#CCC2
InChIInChI=1S/C26H23NO3/c28-25(23-13-12-21-10-6-1-2-7-11-22(21)16-23)18-27-15-14-24(17-26(27)29)30-19-20-8-4-3-5-9-20/h3-5,8-9,12-17H,6-7,10-11,18-19H2
InChIKeyVELRHNGAWOXOIF-UHFFFAOYSA-N
XLogP4.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 58042869
1-[2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 58042744
1-[2-[5-(aminomethyl)-2-pyridinyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 143850273
4-phenylmethoxy-1-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]pyridin-2-one
CID 58042745
1-[2-hydroxy-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethyl]-4-phenylmethoxypyridin-2-one
CID 58042710
2-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-7-yl)ethyl]-5-phenylmethoxypyridazin-3-one
CID 58042826
1-[2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 71730920
1-[2-(2-ethyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-oxoethyl]-4-[(5-methyl-2-pyridinyl)methoxy]pyridin-2-one
CID 91493308
4-[(4-fluorophenyl)methoxy]-1-[2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethyl]pyridin-2-one
CID 58042761
1-[2-(4-ethylphenyl)ethyl]-4-phenylmethoxypyridin-2-one
CID 91337677
1-[2-hydroxy-2-[7-(3,3,3-trifluoro-2-oxopropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]ethyl]-4-phenylmethoxypyridin-2-one
CID 143632820
3-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-6-phenylmethoxypyrimidin-4-one
CID 67007502

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one (CID 143632818) is 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one is O=C(Cn1ccc(OCc2ccccc2)cc1=O)c1ccc2c(c1)CCC#CCC2.
What is the InChIKey of 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
The InChIKey is VELRHNGAWOXOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c28-25(23-13-12-21-10-6-1-2-7-11-22(21)16-23)18-27-15-14-24(17-26(27)29)30-19-20-8-4-3-5-9-20/h3-5,8-9,12-17H,6-7,10-11,18-19H2.
What are the key properties of 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one?
1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one has a molecular weight of 397.47 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 143632818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).