ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate

C19H24F2O2S — CID 58328450

IUPACethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate
SMILESCCCSc1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1
InChIInChI=1S/C19H24F2O2S/c1-3-9-24-15-7-5-14(6-8-15)16(19(22)23-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+
InChIKeyNUXPZFNCFXTVJA-CQJSWYMESA-N
MW354.46 g/mol
LogP5.22
Rot. Bonds7

About ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate

ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate (PubChem CID 58328450) has the molecular formula C19H24F2O2S and a molecular weight of 354.46 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate
PubChem CID58328450
Molecular FormulaC19H24F2O2S
Molecular Weight354.46 g/mol
Exact Mass354.15
IUPAC Nameethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate
SMILESCCCSc1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1
InChIInChI=1S/C19H24F2O2S/c1-3-9-24-15-7-5-14(6-8-15)16(19(22)23-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+
InChIKeyNUXPZFNCFXTVJA-CQJSWYMESA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate (CID 58328450) is ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate is CCCSc1ccc(/C(=C\C2C[C@@H](F)[C@@H](F)C2)C(=O)OCC)cc1.
What is the InChIKey of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate?
The InChIKey is NUXPZFNCFXTVJA-CQJSWYMESA-N. The full InChI is InChI=1S/C19H24F2O2S/c1-3-9-24-15-7-5-14(6-8-15)16(19(22)23-4-2)10-13-11-17(20)18(21)12-13/h5-8,10,13,17-18H,3-4,9,11-12H2,1-2H3/b16-10+/t13?,17-,18+.
What are the key properties of ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate?
ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate has a molecular weight of 354.46 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-(4-propylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 58328450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).