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

C19H18F2O4 — CID 162404651

IUPAC1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccc2ccccc2c1)C(F)(F)C(=O)OCC
InChIInChI=1S/C19H18F2O4/c1-4-25-18(23)19(20,21)16(12(2)17(22)24-3)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16H,2,4H2,1,3H3/t16-/m1/s1
InChIKeyLEITWSVHPZDILN-MRXNPFEDSA-N
MW348.35 g/mol
LogP3.85
Rot. Bonds6

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

1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate (PubChem CID 162404651) has the molecular formula C19H18F2O4 and a molecular weight of 348.35 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate
PubChem CID162404651
Molecular FormulaC19H18F2O4
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate
SMILESC=C(C(=O)OC)[C@H](c1ccc2ccccc2c1)C(F)(F)C(=O)OCC
InChIInChI=1S/C19H18F2O4/c1-4-25-18(23)19(20,21)16(12(2)17(22)24-3)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16H,2,4H2,1,3H3/t16-/m1/s1
InChIKeyLEITWSVHPZDILN-MRXNPFEDSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.85
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-naphthalen-2-ylpentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate (CID 162404651) is 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate is C=C(C(=O)OC)[C@H](c1ccc2ccccc2c1)C(F)(F)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate?
The InChIKey is LEITWSVHPZDILN-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H18F2O4/c1-4-25-18(23)19(20,21)16(12(2)17(22)24-3)15-10-9-13-7-5-6-8-14(13)11-15/h5-11,16H,2,4H2,1,3H3/t16-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate?
1-O-ethyl 5-O-methyl (3S)-2,2-difluoro-4-methylidene-3-naphthalen-2-ylpentanedioate has a molecular weight of 348.35 g/mol, XLogP of 3.85, 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-naphthalen-2-ylpentanedioate is sourced from PubChem (CID 162404651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).