benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

C30H28FNO4S — CID 91422536

IUPACbenzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESCC=C(C=CCF)SCC1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28FNO4S/c1-2-26(19-12-20-31)37-22-30(25-17-10-5-11-18-25)28(33)36-27(24-15-8-4-9-16-24)32(30)29(34)35-21-23-13-6-3-7-14-23/h2-19,27H,20-22H2,1H3
InChIKeySHUOAJCTPYGSMS-UHFFFAOYSA-N
MW517.62 g/mol
LogP6.94
Rot. Bonds9

About benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate

benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (PubChem CID 91422536) has the molecular formula C30H28FNO4S and a molecular weight of 517.62 g/mol. Its IUPAC name is benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
PubChem CID91422536
Molecular FormulaC30H28FNO4S
Molecular Weight517.62 g/mol
Exact Mass517.17
IUPAC Namebenzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
SMILESCC=C(C=CCF)SCC1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C30H28FNO4S/c1-2-26(19-12-20-31)37-22-30(25-17-10-5-11-18-25)28(33)36-27(24-15-8-4-9-16-24)32(30)29(34)35-21-23-13-6-3-7-14-23/h2-19,27H,20-22H2,1H3
InChIKeySHUOAJCTPYGSMS-UHFFFAOYSA-N
XLogP6.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.62
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate (CID 91422536) is benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is CC=C(C=CCF)SCC1(c2ccccc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is SHUOAJCTPYGSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FNO4S/c1-2-26(19-12-20-31)37-22-30(25-17-10-5-11-18-25)28(33)36-27(24-15-8-4-9-16-24)32(30)29(34)35-21-23-13-6-3-7-14-23/h2-19,27H,20-22H2,1H3.
What are the key properties of benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate?
benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(6-fluorohexa-2,4-dien-3-ylsulfanylmethyl)-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 91422536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).