4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one

C38H33F6NO8 — CID 159288984

IUPAC4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one
SMILESCOc1cc(OC)cc(C(CCC(=O)O)C(=O)c2c(F)cc(F)cc2F)c1.COc1cc(OC)cc(C2=C(c3c(F)cc(F)cc3F)NC(=O)CC2)c1
InChIInChI=1S/C19H16F3NO3.C19H17F3O5/c1-25-12-5-10(6-13(9-12)26-2)14-3-4-17(24)23-19(14)18-15(21)7-11(20)8-16(18)22;1-26-12-5-10(6-13(9-12)27-2)14(3-4-17(23)24)19(25)18-15(21)7-11(20)8-16(18)22/h5-9H,3-4H2,1-2H3,(H,23,24);5-9,14H,3-4H2,1-2H3,(H,23,24)
InChIKeyKZWGXOFJTSFPOZ-UHFFFAOYSA-N
MW745.67 g/mol
LogP7.85
Rot. Bonds12

About 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one

4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one (PubChem CID 159288984) has the molecular formula C38H33F6NO8 and a molecular weight of 745.67 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one
PubChem CID159288984
Molecular FormulaC38H33F6NO8
Molecular Weight745.67 g/mol
Exact Mass745.21
IUPAC Name4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one
SMILESCOc1cc(OC)cc(C(CCC(=O)O)C(=O)c2c(F)cc(F)cc2F)c1.COc1cc(OC)cc(C2=C(c3c(F)cc(F)cc3F)NC(=O)CC2)c1
InChIInChI=1S/C19H16F3NO3.C19H17F3O5/c1-25-12-5-10(6-13(9-12)26-2)14-3-4-17(24)23-19(14)18-15(21)7-11(20)8-16(18)22;1-26-12-5-10(6-13(9-12)27-2)14(3-4-17(23)24)19(25)18-15(21)7-11(20)8-16(18)22/h5-9H,3-4H2,1-2H3,(H,23,24);5-9,14H,3-4H2,1-2H3,(H,23,24)
InChIKeyKZWGXOFJTSFPOZ-UHFFFAOYSA-N
XLogP7.85
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.67
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one (CID 159288984) is 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one is COc1cc(OC)cc(C(CCC(=O)O)C(=O)c2c(F)cc(F)cc2F)c1.COc1cc(OC)cc(C2=C(c3c(F)cc(F)cc3F)NC(=O)CC2)c1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
The InChIKey is KZWGXOFJTSFPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO3.C19H17F3O5/c1-25-12-5-10(6-13(9-12)26-2)14-3-4-17(24)23-19(14)18-15(21)7-11(20)8-16(18)22;1-26-12-5-10(6-13(9-12)27-2)14(3-4-17(23)24)19(25)18-15(21)7-11(20)8-16(18)22/h5-9H,3-4H2,1-2H3,(H,23,24);5-9,14H,3-4H2,1-2H3,(H,23,24).
What are the key properties of 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one?
4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one has a molecular weight of 745.67 g/mol, XLogP of 7.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-5-oxo-5-(2,4,6-trifluorophenyl)pentanoic acid;5-(3,5-dimethoxyphenyl)-6-(2,4,6-trifluorophenyl)-3,4-dihydro-1H-pyridin-2-one is sourced from PubChem (CID 159288984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).