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

C28H28F3NO4 — CID 143632820

IUPAC1-[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
SMILESO=C(CC1CCc2ccc(C(O)Cn3ccc(OCc4ccccc4)cc3=O)cc2CC1)C(F)(F)F
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)26(34)14-19-6-8-21-10-11-23(15-22(21)9-7-19)25(33)17-32-13-12-24(16-27(32)35)36-18-20-4-2-1-3-5-20/h1-5,10-13,15-16,19,25,33H,6-9,14,17-18H2
InChIKeyZSTPARUWCWTCIF-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.18
Rot. Bonds8

About 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

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 (PubChem CID 143632820) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID143632820
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Name1-[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
SMILESO=C(CC1CCc2ccc(C(O)Cn3ccc(OCc4ccccc4)cc3=O)cc2CC1)C(F)(F)F
InChIInChI=1S/C28H28F3NO4/c29-28(30,31)26(34)14-19-6-8-21-10-11-23(15-22(21)9-7-19)25(33)17-32-13-12-24(16-27(32)35)36-18-20-4-2-1-3-5-20/h1-5,10-13,15-16,19,25,33H,6-9,14,17-18H2
InChIKeyZSTPARUWCWTCIF-UHFFFAOYSA-N
XLogP5.18
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

1-[2-hydroxy-2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethyl]-4-phenylmethoxypyridin-2-one
CID 58042710
1-[2-(7,8-didehydro-5,6,9,10-tetrahydrobenzo[8]annulen-3-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 143632818
1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxoethyl]-4-phenylmethoxypyridin-2-one
CID 58042869
4-phenylmethoxy-1-[[4-(trifluoromethoxy)phenyl]methyl]pyridin-2-one
CID 22050640
4-phenylmethoxy-1-[2-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethyl]pyridin-2-one
CID 58042745
1-[2-[4-(morpholin-4-ylmethyl)phenyl]propyl]-4-phenylmethoxypyridin-2-one
CID 25029072
1-[2-hydroxy-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)ethyl]-4-phenylmethoxy-2H-pyridin-2-ol
CID 143632802
4-[(4-fluorophenyl)methoxy]-1-[2-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)ethyl]pyridin-2-one
CID 58042761
6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carbaldehyde
CID 52952267
1-[2-(4-ethylphenyl)ethyl]-4-phenylmethoxypyridin-2-one
CID 91337677
(2S)-2-hydroxy-N-[(2S)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(4-phenylmethoxyphenyl)acetamide
CID 57222877
2-(cyclopropylmethylamino)-1-(4-phenylmethoxyphenyl)ethanol
CID 130406647

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CC1CCc2ccc(C(O)Cn3ccc(OCc4ccccc4)cc3=O)cc2CC1)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is ZSTPARUWCWTCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c29-28(30,31)26(34)14-19-6-8-21-10-11-23(15-22(21)9-7-19)25(33)17-32-13-12-24(16-27(32)35)36-18-20-4-2-1-3-5-20/h1-5,10-13,15-16,19,25,33H,6-9,14,17-18H2.
What are the key properties of 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?
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 has a molecular weight of 499.53 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143632820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).