ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

C33H40NO3PS — CID 25191800

IUPACethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40NO3PS/c1-8-36-29(35)20-19-28-30(26-21-23(32(2,3)4)22-27(31(26)37-28)33(5,6)7)34-38(39,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-22,28,30H,8H2,1-7H3,(H,34,39)/b20-19+/t28-,30-/m1/s1
InChIKeyQRFJQIKORGQXSN-FMXUKPFYSA-N
MW561.73 g/mol
LogP6.84
Rot. Bonds7

About ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate

ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (PubChem CID 25191800) has the molecular formula C33H40NO3PS and a molecular weight of 561.73 g/mol. Its IUPAC name is ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
PubChem CID25191800
Molecular FormulaC33H40NO3PS
Molecular Weight561.73 g/mol
Exact Mass561.25
IUPAC Nameethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)[C@H]1NP(=S)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H40NO3PS/c1-8-36-29(35)20-19-28-30(26-21-23(32(2,3)4)22-27(31(26)37-28)33(5,6)7)34-38(39,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-22,28,30H,8H2,1-7H3,(H,34,39)/b20-19+/t28-,30-/m1/s1
InChIKeyQRFJQIKORGQXSN-FMXUKPFYSA-N
XLogP6.84
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[(2S,3R)-7-chloro-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate
CID 54753176
ethyl (E)-3-[6-bromo-4-(diphenylphosphinothioylamino)-3,4-dihydro-2H-chromen-2-yl]prop-2-enoate
CID 102284294
ethyl (Z,5R)-5-hydroxy-5-phenylhex-2-enoate
CID 11999994
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
ethyl (E)-3-[(2R,3R)-3-phenylaziridin-2-yl]prop-2-enoate
CID 102171774
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (E)-5-methyl-6-oxo-5-phenylhex-2-enoate
CID 11459248
ethyl (E)-3-(1-tritylaziridin-2-yl)prop-2-enoate
CID 11292027

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate (CID 25191800) is ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)[C@H]1NP(=S)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
The InChIKey is QRFJQIKORGQXSN-FMXUKPFYSA-N. The full InChI is InChI=1S/C33H40NO3PS/c1-8-36-29(35)20-19-28-30(26-21-23(32(2,3)4)22-27(31(26)37-28)33(5,6)7)34-38(39,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-22,28,30H,8H2,1-7H3,(H,34,39)/b20-19+/t28-,30-/m1/s1.
What are the key properties of ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate?
ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate has a molecular weight of 561.73 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2R,3R)-5,7-ditert-butyl-3-(diphenylphosphinothioylamino)-2,3-dihydro-1-benzofuran-2-yl]prop-2-enoate is sourced from PubChem (CID 25191800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).