ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate

C31H29N2O4P — CID 135402311

IUPACethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(OC)cc1)=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N2O4P/c1-3-37-31(35)30(33-32-24-19-21-25(36-2)22-20-24)29(34)23-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-23,34H,3H2,1-2H3/b30-29?,33-32+
InChIKeyLWKJXJSPYJVILV-ISBUUUTHSA-N
MW524.56 g/mol
LogP5.91
Rot. Bonds9

About ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate

ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate (PubChem CID 135402311) has the molecular formula C31H29N2O4P and a molecular weight of 524.56 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
PubChem CID135402311
Molecular FormulaC31H29N2O4P
Molecular Weight524.56 g/mol
Exact Mass524.19
IUPAC Nameethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate
SMILESCCOC(=O)C(/N=N/c1ccc(OC)cc1)=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H29N2O4P/c1-3-37-31(35)30(33-32-24-19-21-25(36-2)22-20-24)29(34)23-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-23,34H,3H2,1-2H3/b30-29?,33-32+
InChIKeyLWKJXJSPYJVILV-ISBUUUTHSA-N
XLogP5.91
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

ethyl 2-[(4-ethoxyphenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135459171
ethyl 2-(triphenyl-λ5-phosphanylidene)acetate;hydrobromide
CID 173228193
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
(E)-3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-1-phenylprop-2-en-1-one
CID 135548536
ethyl (E)-4-chloro-3-hydroxy-2-[(4-phenylphenyl)diazenyl]but-2-enoate
CID 135555347
ethyl 3-(2-fluorophenyl)-3-hydroxy-2-phenyldiazenylprop-2-enoate
CID 173121540
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl (Z)-4-chloro-3-hydroxy-2-[(4-methylphenyl)diazenyl]but-2-enoate
CID 135504816
(E)-3-hydroxy-1-(4-methoxyphenyl)-2-phenyldiazenylprop-2-en-1-one
CID 135550150
ethyl 3-hydroxy-2-[(4-sulfamoylphenyl)diazenyl]but-2-enoate
CID 135465043
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (Z)-4-chloro-2-[(4-chlorophenyl)diazenyl]-3-hydroxybut-2-enoate
CID 135583221

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The IUPAC name of ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate (CID 135402311) is ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate.
What is the SMILES notation for ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The canonical SMILES for ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate is CCOC(=O)C(/N=N/c1ccc(OC)cc1)=C(O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
The InChIKey is LWKJXJSPYJVILV-ISBUUUTHSA-N. The full InChI is InChI=1S/C31H29N2O4P/c1-3-37-31(35)30(33-32-24-19-21-25(36-2)22-20-24)29(34)23-38(26-13-7-4-8-14-26,27-15-9-5-10-16-27)28-17-11-6-12-18-28/h4-23,34H,3H2,1-2H3/b30-29?,33-32+.
What are the key properties of ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate?
ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate has a molecular weight of 524.56 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-[(4-methoxyphenyl)diazenyl]-4-(triphenyl-λ5-phosphanylidene)but-2-enoate is sourced from PubChem (CID 135402311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).