5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one

C30H33NO4 — CID 102089503

IUPAC5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one
SMILESC=Cc1c(C(C)=O)cc(CCCOCc2ccccc2)c(=O)n1[C@@H](C=C)COCc1ccccc1
InChIInChI=1S/C30H33NO4/c1-4-27(22-35-21-25-15-10-7-11-16-25)31-29(5-2)28(23(3)32)19-26(30(31)33)17-12-18-34-20-24-13-8-6-9-14-24/h4-11,13-16,19,27H,1-2,12,17-18,20-22H2,3H3/t27-/m0/s1
InChIKeyUJUMYNHJLYDXDS-MHZLTWQESA-N
MW471.60 g/mol
LogP5.79
Rot. Bonds14

About 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one

5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one (PubChem CID 102089503) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one.

Molecular Properties

Compound Name5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one
PubChem CID102089503
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one
SMILESC=Cc1c(C(C)=O)cc(CCCOCc2ccccc2)c(=O)n1[C@@H](C=C)COCc1ccccc1
InChIInChI=1S/C30H33NO4/c1-4-27(22-35-21-25-15-10-7-11-16-25)31-29(5-2)28(23(3)32)19-26(30(31)33)17-12-18-34-20-24-13-8-6-9-14-24/h4-11,13-16,19,27H,1-2,12,17-18,20-22H2,3H3/t27-/m0/s1
InChIKeyUJUMYNHJLYDXDS-MHZLTWQESA-N
XLogP5.79
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 14452109
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4-hydroxy-3-methyl-7-phenylmethoxyheptan-2-one
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prop-2-enyl 2-hydroxy-3-phenylmethoxypropanoate
CID 67804121
acetic acid;butoxymethylbenzene
CID 139463153
(4R)-4-(2-phenylmethoxyethyl)hex-5-en-2-one
CID 134968478
3,4-dimethoxy-5-(3-phenylmethoxypropyl)benzoic acid
CID 68682900
4-methyl-6-phenylmethoxyhex-1-en-3-one
CID 175450256
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
2-phenylmethoxyethane-1,1-diol
CID 59866645
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one?
The IUPAC name of 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one (CID 102089503) is 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one.
What is the SMILES notation for 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one?
The canonical SMILES for 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one is C=Cc1c(C(C)=O)cc(CCCOCc2ccccc2)c(=O)n1[C@@H](C=C)COCc1ccccc1.
What is the InChIKey of 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one?
The InChIKey is UJUMYNHJLYDXDS-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO4/c1-4-27(22-35-21-25-15-10-7-11-16-25)31-29(5-2)28(23(3)32)19-26(30(31)33)17-12-18-34-20-24-13-8-6-9-14-24/h4-11,13-16,19,27H,1-2,12,17-18,20-22H2,3H3/t27-/m0/s1.
What are the key properties of 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one?
5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one has a molecular weight of 471.60 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-ethenyl-1-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3-(3-phenylmethoxypropyl)pyridin-2-one is sourced from PubChem (CID 102089503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).