(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid

C32H33F2NO6S — CID 70393235

IUPAC(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
SMILESCS(=O)c1ccc(OCCCN2CCC(C(OC(=O)/C=C/C(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37)/b16-15+
InChIKeySRGKRZVDYBEWJF-FOCLMDBBSA-N
MW597.68 g/mol
LogP5.31
Rot. Bonds12

About (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid

(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid (PubChem CID 70393235) has the molecular formula C32H33F2NO6S and a molecular weight of 597.68 g/mol. Its IUPAC name is (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
PubChem CID70393235
Molecular FormulaC32H33F2NO6S
Molecular Weight597.68 g/mol
Exact Mass597.20
IUPAC Name(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid
SMILESCS(=O)c1ccc(OCCCN2CCC(C(OC(=O)/C=C/C(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37)/b16-15+
InChIKeySRGKRZVDYBEWJF-FOCLMDBBSA-N
XLogP5.31
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.68
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid (CID 70393235) is (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid is CS(=O)c1ccc(OCCCN2CCC(C(OC(=O)/C=C/C(=O)O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
The InChIKey is SRGKRZVDYBEWJF-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H33F2NO6S/c1-42(39)29-13-11-28(12-14-29)40-22-2-19-35-20-17-25(18-21-35)32(23-3-7-26(33)8-4-23,24-5-9-27(34)10-6-24)41-31(38)16-15-30(36)37/h3-16,25H,2,17-22H2,1H3,(H,36,37)/b16-15+.
What are the key properties of (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid?
(E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid has a molecular weight of 597.68 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(4-fluorophenyl)-[1-[3-(4-methylsulfinylphenoxy)propyl]piperidin-4-yl]methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 70393235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).