4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

C25H27F2NO4 — CID 143400806

IUPAC4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESCc1cc(C)cc(C(F)(F)C/C=C/[C@H]2CCOC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H27F2NO4/c1-17-14-18(2)16-21(15-17)25(26,27)11-3-4-22-10-13-32-24(31)28(22)12-9-19-5-7-20(8-6-19)23(29)30/h3-8,14-16,22H,9-13H2,1-2H3,(H,29,30)/b4-3+/t22-/m0/s1
InChIKeyYGHZWPGCKKFYEP-SIAOZKNOSA-N
MW443.49 g/mol
LogP5.49
Rot. Bonds8

About 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid

4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (PubChem CID 143400806) has the molecular formula C25H27F2NO4 and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
PubChem CID143400806
Molecular FormulaC25H27F2NO4
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESCc1cc(C)cc(C(F)(F)C/C=C/[C@H]2CCOC(=O)N2CCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C25H27F2NO4/c1-17-14-18(2)16-21(15-17)25(26,27)11-3-4-22-10-13-32-24(31)28(22)12-9-19-5-7-20(8-6-19)23(29)30/h3-8,14-16,22H,9-13H2,1-2H3,(H,29,30)/b4-3+/t22-/m0/s1
InChIKeyYGHZWPGCKKFYEP-SIAOZKNOSA-N
XLogP5.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (CID 143400806) is 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is Cc1cc(C)cc(C(F)(F)C/C=C/[C@H]2CCOC(=O)N2CCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The InChIKey is YGHZWPGCKKFYEP-SIAOZKNOSA-N. The full InChI is InChI=1S/C25H27F2NO4/c1-17-14-18(2)16-21(15-17)25(26,27)11-3-4-22-10-13-32-24(31)28(22)12-9-19-5-7-20(8-6-19)23(29)30/h3-8,14-16,22H,9-13H2,1-2H3,(H,29,30)/b4-3+/t22-/m0/s1.
What are the key properties of 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid has a molecular weight of 443.49 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-4-[(E)-4-(3,5-dimethylphenyl)-4,4-difluorobut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 143400806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).