prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate

C29H35FN2O4S — CID 19605282

IUPACprop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN2O4S/c1-2-17-36-29(35)18-23-8-10-24(11-9-23)21-37-28-19-27(34)32(28)20-26(33)31-16-6-4-3-5-7-22-12-14-25(30)15-13-22/h2,8-15,28H,1,3-7,16-21H2,(H,31,33)
InChIKeyJEDNTALZNATJHS-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.81
Rot. Bonds16

About prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate

prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate (PubChem CID 19605282) has the molecular formula C29H35FN2O4S and a molecular weight of 526.67 g/mol. Its IUPAC name is prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate
PubChem CID19605282
Molecular FormulaC29H35FN2O4S
Molecular Weight526.67 g/mol
Exact Mass526.23
IUPAC Nameprop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate
SMILESC=CCOC(=O)Cc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H35FN2O4S/c1-2-17-36-29(35)18-23-8-10-24(11-9-23)21-37-28-19-27(34)32(28)20-26(33)31-16-6-4-3-5-7-22-12-14-25(30)15-13-22/h2,8-15,28H,1,3-7,16-21H2,(H,31,33)
InChIKeyJEDNTALZNATJHS-UHFFFAOYSA-N
XLogP4.81
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate?
The IUPAC name of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate (CID 19605282) is prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate.
What is the SMILES notation for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate?
The canonical SMILES for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate is C=CCOC(=O)Cc1ccc(CSC2CC(=O)N2CC(=O)NCCCCCCc2ccc(F)cc2)cc1.
What is the InChIKey of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate?
The InChIKey is JEDNTALZNATJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O4S/c1-2-17-36-29(35)18-23-8-10-24(11-9-23)21-37-28-19-27(34)32(28)20-26(33)31-16-6-4-3-5-7-22-12-14-25(30)15-13-22/h2,8-15,28H,1,3-7,16-21H2,(H,31,33).
What are the key properties of prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate?
prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate has a molecular weight of 526.67 g/mol, XLogP of 4.81, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[4-[[1-[2-[6-(4-fluorophenyl)hexylamino]-2-oxoethyl]-4-oxoazetidin-2-yl]sulfanylmethyl]phenyl]acetate is sourced from PubChem (CID 19605282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).