1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate

C15H16F2O4 — CID 162404645

IUPAC1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C15H16F2O4/c1-4-21-14(19)15(16,17)12(10(2)13(18)20-3)11-8-6-5-7-9-11/h5-9,12H,2,4H2,1,3H3/t12-/m1/s1
InChIKeyZQQOFIDDTRLBMB-GFCCVEGCSA-N
MW298.29 g/mol
LogP2.70
Rot. Bonds6

About 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate

1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate (PubChem CID 162404645) has the molecular formula C15H16F2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
PubChem CID162404645
Molecular FormulaC15H16F2O4
Molecular Weight298.29 g/mol
Exact Mass298.10
IUPAC Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C15H16F2O4/c1-4-21-14(19)15(16,17)12(10(2)13(18)20-3)11-8-6-5-7-9-11/h5-9,12H,2,4H2,1,3H3/t12-/m1/s1
InChIKeyZQQOFIDDTRLBMB-GFCCVEGCSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate (CID 162404645) is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate is C=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The InChIKey is ZQQOFIDDTRLBMB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16F2O4/c1-4-21-14(19)15(16,17)12(10(2)13(18)20-3)11-8-6-5-7-9-11/h5-9,12H,2,4H2,1,3H3/t12-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate has a molecular weight of 298.29 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate is sourced from PubChem (CID 162404645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).