ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate

C20H29N2O6PS2 — CID 135400524

IUPACethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(/O)CSP(=S)(OC(C)C)OC(C)C
InChIInChI=1S/C20H29N2O6PS2/c1-7-26-20(25)19(22-21-17-10-8-16(9-11-17)15(6)23)18(24)12-31-29(30,27-13(2)3)28-14(4)5/h8-11,13-14,24H,7,12H2,1-6H3/b19-18-,22-21+
InChIKeyPNKQNYCWNFBXON-HPBFLQEZSA-N
MW488.57 g/mol
LogP6.11
Rot. Bonds12

About ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate

ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate (PubChem CID 135400524) has the molecular formula C20H29N2O6PS2 and a molecular weight of 488.57 g/mol. Its IUPAC name is ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate
PubChem CID135400524
Molecular FormulaC20H29N2O6PS2
Molecular Weight488.57 g/mol
Exact Mass488.12
IUPAC Nameethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(/O)CSP(=S)(OC(C)C)OC(C)C
InChIInChI=1S/C20H29N2O6PS2/c1-7-26-20(25)19(22-21-17-10-8-16(9-11-17)15(6)23)18(24)12-31-29(30,27-13(2)3)28-14(4)5/h8-11,13-14,24H,7,12H2,1-6H3/b19-18-,22-21+
InChIKeyPNKQNYCWNFBXON-HPBFLQEZSA-N
XLogP6.11
TPSA106.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate with MolForge

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Related Compounds

ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl 3-hydroxy-4-(4-methylphenyl)sulfanyl-2-phenyldiazenylbut-2-enoate
CID 135518877
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221
ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl (Z)-2-[[4-[3-[4-[[(Z)-1-ethoxy-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]phenoxy]propoxy]phenyl]diazenyl]-3-hydroxybut-2-enoate
CID 135424015
3-[(4-acetylphenyl)diazenyl]-4-hydroxypent-3-en-2-one
CID 135496450
diethyl (Z)-3-hydroxy-2-[(4-nitrophenyl)diazenyl]pent-2-enedioate
CID 135698671
ethyl (Z)-3-hydroxy-2-[[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]diazenyl]but-2-enoate
CID 135493479
ethyl 2-[(3,4-dichlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135466685
ethyl (Z)-4-azido-3-hydroxy-2-phenyldiazenylbut-2-enoate
CID 135475573

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate (CID 135400524) is ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate is CCOC(=O)C(/N=N/c1ccc(C(C)=O)cc1)=C(/O)CSP(=S)(OC(C)C)OC(C)C.
What is the InChIKey of ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate?
The InChIKey is PNKQNYCWNFBXON-HPBFLQEZSA-N. The full InChI is InChI=1S/C20H29N2O6PS2/c1-7-26-20(25)19(22-21-17-10-8-16(9-11-17)15(6)23)18(24)12-31-29(30,27-13(2)3)28-14(4)5/h8-11,13-14,24H,7,12H2,1-6H3/b19-18-,22-21+.
What are the key properties of ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate has a molecular weight of 488.57 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(4-acetylphenyl)diazenyl]-4-di(propan-2-yloxy)phosphinothioylsulfanyl-3-hydroxybut-2-enoate is sourced from PubChem (CID 135400524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).