dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate

C32H27AsO5 — CID 101017072

IUPACdimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate
SMILESCOC(=O)C(/C(=C/C(=O)c1ccccc1)C(=O)OC)=[As](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27AsO5/c1-37-31(35)28(23-29(34)24-15-7-3-8-16-24)30(32(36)38-2)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23-
InChIKeyQCCLEFZKNMOCFB-NFFVHWSESA-N
MW566.49 g/mol
LogP3.07
Rot. Bonds8

About dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate

dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate (PubChem CID 101017072) has the molecular formula C32H27AsO5 and a molecular weight of 566.49 g/mol. Its IUPAC name is dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate
PubChem CID101017072
Molecular FormulaC32H27AsO5
Molecular Weight566.49 g/mol
Exact Mass566.11
IUPAC Namedimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate
SMILESCOC(=O)C(/C(=C/C(=O)c1ccccc1)C(=O)OC)=[As](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H27AsO5/c1-37-31(35)28(23-29(34)24-15-7-3-8-16-24)30(32(36)38-2)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23-
InChIKeyQCCLEFZKNMOCFB-NFFVHWSESA-N
XLogP3.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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CID 85280020
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CID 143031018
methyl 2-anilino-4-oxo-4-phenylbut-2-enoate
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3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
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methyl (Z)-2-benzoyl-3-methoxyprop-2-enoate
CID 59834383
dimethyl 2-[2-[4-(aminomethyl)phenyl]-2-oxoethylidene]propanedioate
CID 174919830
(Z)-3-difluoroboranyloxy-1-phenylbut-2-en-1-one
CID 6293191
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
difluoroboranyl 2-(methylamino)-4-oxo-4-phenylbut-2-enoate
CID 171855005
dimethyl (Z)-2-[2-oxo-2-phenyl-1-(triphenyl-λ5-phosphanylidene)ethyl]but-2-enedioate
CID 98514044
methyl (E)-3-phenylbut-2-enoate
CID 5354835

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate?
The IUPAC name of dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate (CID 101017072) is dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate.
What is the SMILES notation for dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate?
The canonical SMILES for dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate is COC(=O)C(/C(=C/C(=O)c1ccccc1)C(=O)OC)=[As](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate?
The InChIKey is QCCLEFZKNMOCFB-NFFVHWSESA-N. The full InChI is InChI=1S/C32H27AsO5/c1-37-31(35)28(23-29(34)24-15-7-3-8-16-24)30(32(36)38-2)33(25-17-9-4-10-18-25,26-19-11-5-12-20-26)27-21-13-6-14-22-27/h3-23H,1-2H3/b28-23-.
What are the key properties of dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate?
dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate has a molecular weight of 566.49 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-phenacylidene-3-(triphenyl-λ5-arsanylidene)butanedioate is sourced from PubChem (CID 101017072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).