ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate

C37H37NO10S2 — CID 155553560

IUPACethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C37H37NO10S2/c1-3-44-49(40,41)24-22-28-10-16-33(17-11-28)47-35-26-38(37(39)30-14-20-32(21-15-30)46-31-8-6-5-7-9-31)27-36(35)48-34-18-12-29(13-19-34)23-25-50(42,43)45-4-2/h5-25,35-36H,3-4,26-27H2,1-2H3/b24-22+,25-23+/t35-,36-/m1/s1
InChIKeyNEUSAXGWGUOUEB-DEOCMSFISA-N
MW719.83 g/mol
LogP6.50
Rot. Bonds15

About ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate

ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate (PubChem CID 155553560) has the molecular formula C37H37NO10S2 and a molecular weight of 719.83 g/mol. Its IUPAC name is ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate.

Molecular Properties

Compound Nameethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
PubChem CID155553560
Molecular FormulaC37H37NO10S2
Molecular Weight719.83 g/mol
Exact Mass719.19
IUPAC Nameethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate
SMILESCCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1
InChIInChI=1S/C37H37NO10S2/c1-3-44-49(40,41)24-22-28-10-16-33(17-11-28)47-35-26-38(37(39)30-14-20-32(21-15-30)46-31-8-6-5-7-9-31)27-36(35)48-34-18-12-29(13-19-34)23-25-50(42,43)45-4-2/h5-25,35-36H,3-4,26-27H2,1-2H3/b24-22+,25-23+/t35-,36-/m1/s1
InChIKeyNEUSAXGWGUOUEB-DEOCMSFISA-N
XLogP6.50
TPSA134.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The IUPAC name of ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate (CID 155553560) is ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate.
What is the SMILES notation for ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The canonical SMILES for ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate is CCOS(=O)(=O)/C=C/c1ccc(O[C@@H]2CN(C(=O)c3ccc(Oc4ccccc4)cc3)C[C@H]2Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
The InChIKey is NEUSAXGWGUOUEB-DEOCMSFISA-N. The full InChI is InChI=1S/C37H37NO10S2/c1-3-44-49(40,41)24-22-28-10-16-33(17-11-28)47-35-26-38(37(39)30-14-20-32(21-15-30)46-31-8-6-5-7-9-31)27-36(35)48-34-18-12-29(13-19-34)23-25-50(42,43)45-4-2/h5-25,35-36H,3-4,26-27H2,1-2H3/b24-22+,25-23+/t35-,36-/m1/s1.
What are the key properties of ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate?
ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate has a molecular weight of 719.83 g/mol, XLogP of 6.50, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[4-[(3R,4R)-4-[4-[(E)-2-ethoxysulfonylethenyl]phenoxy]-1-(4-phenoxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethenesulfonate is sourced from PubChem (CID 155553560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).