2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

C26H32FNO5 — CID 57233076

IUPAC2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(=O)NCCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C26H32FNO5/c1-16-11-17(2)23(24(12-16)20-5-8-25(27)18(3)13-20)7-6-21(30)14-22(31)15-26(32)33-10-9-28-19(4)29/h5-8,11-13,21-22,30-31H,9-10,14-15H2,1-4H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyBLJLNWHSXXJROW-FGZHOGPDSA-N
MW457.54 g/mol
LogP3.61
Rot. Bonds10

About 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 57233076) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID57233076
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCC(=O)NCCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C26H32FNO5/c1-16-11-17(2)23(24(12-16)20-5-8-25(27)18(3)13-20)7-6-21(30)14-22(31)15-26(32)33-10-9-28-19(4)29/h5-8,11-13,21-22,30-31H,9-10,14-15H2,1-4H3,(H,28,29)/t21-,22-/m1/s1
InChIKeyBLJLNWHSXXJROW-FGZHOGPDSA-N
XLogP3.61
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (CID 57233076) is 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is CC(=O)NCCOC(=O)C[C@H](O)C[C@H](O)C=Cc1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is BLJLNWHSXXJROW-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H32FNO5/c1-16-11-17(2)23(24(12-16)20-5-8-25(27)18(3)13-20)7-6-21(30)14-22(31)15-26(32)33-10-9-28-19(4)29/h5-8,11-13,21-22,30-31H,9-10,14-15H2,1-4H3,(H,28,29)/t21-,22-/m1/s1.
What are the key properties of 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 457.54 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 57233076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).