diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate

C16H18F2O4 — CID 162404646

IUPACdiethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OCC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H18F2O4/c1-4-21-14(19)11(3)13(12-9-7-6-8-10-12)16(17,18)15(20)22-5-2/h6-10,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyYSUJQNBJPRFHHM-CYBMUJFWSA-N
MW312.31 g/mol
LogP3.09
Rot. Bonds7

About diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate

diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate (PubChem CID 162404646) has the molecular formula C16H18F2O4 and a molecular weight of 312.31 g/mol. Its IUPAC name is diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate.

Molecular Properties

Compound Namediethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
PubChem CID162404646
Molecular FormulaC16H18F2O4
Molecular Weight312.31 g/mol
Exact Mass312.12
IUPAC Namediethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate
SMILESC=C(C(=O)OCC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC
InChIInChI=1S/C16H18F2O4/c1-4-21-14(19)11(3)13(12-9-7-6-8-10-12)16(17,18)15(20)22-5-2/h6-10,13H,3-5H2,1-2H3/t13-/m1/s1
InChIKeyYSUJQNBJPRFHHM-CYBMUJFWSA-N
XLogP3.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 53.09
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 diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The IUPAC name of diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate (CID 162404646) is diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate.
What is the SMILES notation for diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The canonical SMILES for diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate is C=C(C(=O)OCC)[C@H](c1ccccc1)C(F)(F)C(=O)OCC.
What is the InChIKey of diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
The InChIKey is YSUJQNBJPRFHHM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H18F2O4/c1-4-21-14(19)11(3)13(12-9-7-6-8-10-12)16(17,18)15(20)22-5-2/h6-10,13H,3-5H2,1-2H3/t13-/m1/s1.
What are the key properties of diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate?
diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate has a molecular weight of 312.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3S)-2,2-difluoro-4-methylidene-3-phenylpentanedioate is sourced from PubChem (CID 162404646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).