ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate

C41H40O5 — CID 135273843

IUPACethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(C)=O)cc3)cc(/C=C/c3ccc(CC(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C41H40O5/c1-4-45-40(43)28-35-17-8-32(9-18-35)13-22-38-25-37(21-12-31-6-15-34(16-7-31)24-30(3)42)26-39(27-38)23-14-33-10-19-36(20-11-33)29-41(44)46-5-2/h6-23,25-27H,4-5,24,28-29H2,1-3H3/b21-12+,22-13+,23-14+
InChIKeyYNBAKHZFYWUTOY-TZYHEXSYSA-N
MW612.77 g/mol
LogP8.54
Rot. Bonds14

About ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate

ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate (PubChem CID 135273843) has the molecular formula C41H40O5 and a molecular weight of 612.77 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
PubChem CID135273843
Molecular FormulaC41H40O5
Molecular Weight612.77 g/mol
Exact Mass612.29
IUPAC Nameethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(C)=O)cc3)cc(/C=C/c3ccc(CC(=O)OCC)cc3)c2)cc1
InChIInChI=1S/C41H40O5/c1-4-45-40(43)28-35-17-8-32(9-18-35)13-22-38-25-37(21-12-31-6-15-34(16-7-31)24-30(3)42)26-39(27-38)23-14-33-10-19-36(20-11-33)29-41(44)46-5-2/h6-23,25-27H,4-5,24,28-29H2,1-3H3/b21-12+,22-13+,23-14+
InChIKeyYNBAKHZFYWUTOY-TZYHEXSYSA-N
XLogP8.54
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.77
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
ethyl 2-[4-(2-oxopropylsulfonyl)phenyl]acetate
CID 67485521
1-[4-(3-aminoprop-1-enyl)phenyl]propan-2-one
CID 169463829
ethyl 2-(4-methanimidoylphenyl)acetate
CID 86679361
(E)-4-[4-(2-oxopropyl)phenyl]but-3-en-2-one
CID 130348603
2-[4-[(E)-2-[3,5-bis[(E)-2-[4-(carboxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetic acid;ethane
CID 145426208
ethyl 2-(4-isocyanophenyl)acetate
CID 20780504
ethyl 2-phenylacetate
CID 7590
ethyl 2-[[2-[4-[4-[2-(2-ethoxycarbonylprop-2-enoxy)-2-oxoethyl]-N-[4-[(E)-2-[4-[4-[2-(2-ethoxycarbonylprop-2-enoxy)-2-oxoethyl]-N-[4-[2-(2-ethoxycarbonylprop-2-enoxy)-2-oxoethyl]phenyl]anilino]phenyl]ethenyl]phenyl]anilino]phenyl]acetyl]oxymethyl]prop-2-enoate
CID 58403196
ethyl 2-amino-3-[4-(2-ethoxy-2-oxoethyl)phenyl]propanoate
CID 10446326
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 2-(4-trimethylsilylphenyl)acetate
CID 125466611

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate (CID 135273843) is ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate is CCOC(=O)Cc1ccc(/C=C/c2cc(/C=C/c3ccc(CC(C)=O)cc3)cc(/C=C/c3ccc(CC(=O)OCC)cc3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate?
The InChIKey is YNBAKHZFYWUTOY-TZYHEXSYSA-N. The full InChI is InChI=1S/C41H40O5/c1-4-45-40(43)28-35-17-8-32(9-18-35)13-22-38-25-37(21-12-31-6-15-34(16-7-31)24-30(3)42)26-39(27-38)23-14-33-10-19-36(20-11-33)29-41(44)46-5-2/h6-23,25-27H,4-5,24,28-29H2,1-3H3/b21-12+,22-13+,23-14+.
What are the key properties of ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate?
ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate has a molecular weight of 612.77 g/mol, XLogP of 8.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-[3-[(E)-2-[4-(2-ethoxy-2-oxoethyl)phenyl]ethenyl]-5-[(E)-2-[4-(2-oxopropyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]acetate is sourced from PubChem (CID 135273843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).