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

C23H21Cl2F2NO5 — CID 15986780

IUPAC4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2F2NO5/c24-17-11-16(12-18(25)13-17)23(26,27)20(29)6-5-19-8-10-33-22(32)28(19)9-7-14-1-3-15(4-2-14)21(30)31/h1-6,11-13,19-20,29H,7-10H2,(H,30,31)/b6-5+/t19-,20+/m0/s1
InChIKeyDEJCTNWKJVGCFG-MNVMYWNISA-N
MW500.33 g/mol
LogP5.15
Rot. Bonds8

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

4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (PubChem CID 15986780) has the molecular formula C23H21Cl2F2NO5 and a molecular weight of 500.33 g/mol. Its IUPAC name is 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
PubChem CID15986780
Molecular FormulaC23H21Cl2F2NO5
Molecular Weight500.33 g/mol
Exact Mass499.08
IUPAC Name4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid
SMILESO=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C23H21Cl2F2NO5/c24-17-11-16(12-18(25)13-17)23(26,27)20(29)6-5-19-8-10-33-22(32)28(19)9-7-14-1-3-15(4-2-14)21(30)31/h1-6,11-13,19-20,29H,7-10H2,(H,30,31)/b6-5+/t19-,20+/m0/s1
InChIKeyDEJCTNWKJVGCFG-MNVMYWNISA-N
XLogP5.15
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.33
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid (CID 15986780) is 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is O=C(O)c1ccc(CCN2C(=O)OCC[C@@H]2/C=C/[C@@H](O)C(F)(F)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
The InChIKey is DEJCTNWKJVGCFG-MNVMYWNISA-N. The full InChI is InChI=1S/C23H21Cl2F2NO5/c24-17-11-16(12-18(25)13-17)23(26,27)20(29)6-5-19-8-10-33-22(32)28(19)9-7-14-1-3-15(4-2-14)21(30)31/h1-6,11-13,19-20,29H,7-10H2,(H,30,31)/b6-5+/t19-,20+/m0/s1.
What are the key properties of 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid?
4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid has a molecular weight of 500.33 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4R)-4-[(E,3R)-4-(3,5-dichlorophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoic acid is sourced from PubChem (CID 15986780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).