4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate

C20H20O5 — CID 91743214

IUPAC4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20O5/c1-2-14-23-19(21)12-13-20(22)24-15-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13H,2,14-15H2,1H3/b13-12+
InChIKeyIECBZSDCEITCPF-OUKQBFOZSA-N
MW340.38 g/mol
LogP4.03
Rot. Bonds8

About 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate

4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate (PubChem CID 91743214) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
PubChem CID91743214
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate
SMILESCCCOC(=O)/C=C/C(=O)OCc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C20H20O5/c1-2-14-23-19(21)12-13-20(22)24-15-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13H,2,14-15H2,1H3/b13-12+
InChIKeyIECBZSDCEITCPF-OUKQBFOZSA-N
XLogP4.03
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate (CID 91743214) is 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate is CCCOC(=O)/C=C/C(=O)OCc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate?
The InChIKey is IECBZSDCEITCPF-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-14-23-19(21)12-13-20(22)24-15-16-8-10-18(11-9-16)25-17-6-4-3-5-7-17/h3-13H,2,14-15H2,1H3/b13-12+.
What are the key properties of 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate?
4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate has a molecular weight of 340.38 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(4-phenoxyphenyl)methyl] 1-O-propyl (E)-but-2-enedioate is sourced from PubChem (CID 91743214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).