ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate

C26H26O4 — CID 54056047

IUPACethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-3-28-26(27)16-20(2)24-17-23(29-18-21-10-6-4-7-11-21)14-15-25(24)30-19-22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3
InChIKeyLWIBPOCIMSZVBX-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.81
Rot. Bonds9

About ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate

ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate (PubChem CID 54056047) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
PubChem CID54056047
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Nameethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate
SMILESCCOC(=O)C=C(C)c1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-3-28-26(27)16-20(2)24-17-23(29-18-21-10-6-4-7-11-21)14-15-25(24)30-19-22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3
InChIKeyLWIBPOCIMSZVBX-UHFFFAOYSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (Z)-3-(3-phenylmethoxyphenyl)but-2-enoate
CID 70527588
ethyl (E)-3-(3-methoxy-4-phenylmethoxyphenyl)but-2-enoate
CID 23087678
ethyl 3-(2-methoxy-5-phenylmethoxyphenyl)-3-(5-methyl-1,3-thiazol-2-yl)prop-2-enoate
CID 123669003
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038
1-(2-decoxy-5-phenylmethoxyphenyl)ethanone
CID 86036913
2-acetyloxy-5-phenylmethoxybenzoic acid
CID 71396804
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (E)-3-[2-(2-ethoxy-2-oxoethoxy)phenyl]but-2-enoate
CID 10447046
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (2Z)-2-(2-acetyloxy-5-phenylmethoxyphenyl)-2-methoxyiminoacetate
CID 56599877

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate?
The IUPAC name of ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate (CID 54056047) is ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate.
What is the SMILES notation for ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate?
The canonical SMILES for ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate is CCOC(=O)C=C(C)c1cc(OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate?
The InChIKey is LWIBPOCIMSZVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-28-26(27)16-20(2)24-17-23(29-18-21-10-6-4-7-11-21)14-15-25(24)30-19-22-12-8-5-9-13-22/h4-17H,3,18-19H2,1-2H3.
What are the key properties of ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate?
ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2,5-bis(phenylmethoxy)phenyl]but-2-enoate is sourced from PubChem (CID 54056047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).