diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate

C34H32O5 — CID 177488887

IUPACdiethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC
InChIInChI=1S/C34H32O5/c1-4-38-32(35)24-30(33(36)39-5-2)29-23-28(21-22-31(29)37-3)34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24H,4-5H2,1-3H3/b30-24-
InChIKeyRUTROIXRICFZRV-KRUMMXJUSA-N
MW520.63 g/mol
LogP6.59
Rot. Bonds10

About diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate

diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate (PubChem CID 177488887) has the molecular formula C34H32O5 and a molecular weight of 520.63 g/mol. Its IUPAC name is diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate
PubChem CID177488887
Molecular FormulaC34H32O5
Molecular Weight520.63 g/mol
Exact Mass520.22
IUPAC Namediethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC
InChIInChI=1S/C34H32O5/c1-4-38-32(35)24-30(33(36)39-5-2)29-23-28(21-22-31(29)37-3)34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24H,4-5H2,1-3H3/b30-24-
InChIKeyRUTROIXRICFZRV-KRUMMXJUSA-N
XLogP6.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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ethyl 2-amino-2-(5-tert-butyl-2-methoxyphenyl)butanoate
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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate?
The IUPAC name of diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate (CID 177488887) is diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)c1cc(C(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1OC.
What is the InChIKey of diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate?
The InChIKey is RUTROIXRICFZRV-KRUMMXJUSA-N. The full InChI is InChI=1S/C34H32O5/c1-4-38-32(35)24-30(33(36)39-5-2)29-23-28(21-22-31(29)37-3)34(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-24H,4-5H2,1-3H3/b30-24-.
What are the key properties of diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate?
diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate has a molecular weight of 520.63 g/mol, XLogP of 6.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-(2-methoxy-5-tritylphenyl)but-2-enedioate is sourced from PubChem (CID 177488887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).