diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate

C31H32O4Se — CID 101241022

IUPACdiethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
SMILESCCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C31H32O4Se/c1-3-34-29(32)23(21-28(30(33)35-4-2)36-27-18-12-7-13-19-27)20-26-22-31(26,24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-20,26,28H,3-4,21-22H2,1-2H3/b23-20+
InChIKeyKNIZHSVXABVSSG-BSYVCWPDSA-N
MW547.55 g/mol
LogP5.25
Rot. Bonds11

About diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate

diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate (PubChem CID 101241022) has the molecular formula C31H32O4Se and a molecular weight of 547.55 g/mol. Its IUPAC name is diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
PubChem CID101241022
Molecular FormulaC31H32O4Se
Molecular Weight547.55 g/mol
Exact Mass548.15
IUPAC Namediethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate
SMILESCCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC([Se]c1ccccc1)C(=O)OCC
InChIInChI=1S/C31H32O4Se/c1-3-34-29(32)23(21-28(30(33)35-4-2)36-27-18-12-7-13-19-27)20-26-22-31(26,24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-20,26,28H,3-4,21-22H2,1-2H3/b23-20+
InChIKeyKNIZHSVXABVSSG-BSYVCWPDSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.55
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2,2-diphenylcyclopropyl)methylidene]pentanedioate
CID 91298781
CID 101241030
CID 101241030
diethyl (E,7Z)-2-phenylselanyl-7-(phenylselanylmethylidene)oct-4-enedioate
CID 10674221
ethyl (E)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347534
ethyl (Z)-3-[(1R)-2,2-diphenylcyclopropyl]prop-2-enoate
CID 14347535
ethyl (E)-3-(2,2-diphenylcyclopropyl)prop-2-enoate
CID 14347536
1-O-ethyl 5-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylidene-4-phenylselanylpentanedioate
CID 11751642
CID 101241031
CID 101241031
prop-2-enyl 2-phenylselanylhexanoate
CID 101060195
butyl 3-(1,3-dithian-2-yl)-2-phenylselanylpropanoate
CID 15273696
ethyl 2-benzyl-3-bromoprop-2-enoate
CID 54485927
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate?
The IUPAC name of diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate (CID 101241022) is diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate.
What is the SMILES notation for diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate?
The canonical SMILES for diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate is CCOC(=O)/C(=C/C1CC1(c1ccccc1)c1ccccc1)CC([Se]c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate?
The InChIKey is KNIZHSVXABVSSG-BSYVCWPDSA-N. The full InChI is InChI=1S/C31H32O4Se/c1-3-34-29(32)23(21-28(30(33)35-4-2)36-27-18-12-7-13-19-27)20-26-22-31(26,24-14-8-5-9-15-24)25-16-10-6-11-17-25/h5-20,26,28H,3-4,21-22H2,1-2H3/b23-20+.
What are the key properties of diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate?
diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate has a molecular weight of 547.55 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-[(2,2-diphenylcyclopropyl)methylidene]-4-phenylselanylpentanedioate is sourced from PubChem (CID 101241022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).