ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate

C24H26O5 — CID 25156959

IUPACethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(/C(C)=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H26O5/c1-5-27-23(25)15-17(3)19-7-11-21(12-8-19)29-22-13-9-20(10-14-22)18(4)16-24(26)28-6-2/h7-16H,5-6H2,1-4H3/b17-15+,18-16+
InChIKeyACRHQAZHDZWGJT-YTEMWHBBSA-N
MW394.47 g/mol
LogP5.41
Rot. Bonds8

About ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate

ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate (PubChem CID 25156959) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
PubChem CID25156959
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Nameethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(/C(C)=C/C(=O)OCC)cc2)cc1
InChIInChI=1S/C24H26O5/c1-5-27-23(25)15-17(3)19-7-11-21(12-8-19)29-22-13-9-20(10-14-22)18(4)16-24(26)28-6-2/h7-16H,5-6H2,1-4H3/b17-15+,18-16+
InChIKeyACRHQAZHDZWGJT-YTEMWHBBSA-N
XLogP5.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
CID 25156960
ethyl (Z)-3-pyridin-4-ylbut-2-enoate
CID 69315754
ethyl (E)-3-[4-(4-fluorophenyl)phenyl]but-2-enoate
CID 22557664
ethyl (E)-3-[4-[(E)-3-butoxy-3-oxoprop-1-enyl]phenyl]but-2-enoate
CID 56950889
ethyl 3-(3-bromo-4-fluorophenyl)but-2-enoate
CID 118515372
ethyl (E)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-enoate
CID 148628577
ethyl 3-pyridin-3-ylbut-2-enoate
CID 54400359
ethyl 3-(1-benzothiophen-5-yl)but-2-enoate
CID 70030562
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
ethyl (E)-3-quinolin-6-ylbut-2-enoate
CID 18761648
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate (CID 25156959) is ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(Oc2ccc(/C(C)=C/C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate?
The InChIKey is ACRHQAZHDZWGJT-YTEMWHBBSA-N. The full InChI is InChI=1S/C24H26O5/c1-5-27-23(25)15-17(3)19-7-11-21(12-8-19)29-22-13-9-20(10-14-22)18(4)16-24(26)28-6-2/h7-16H,5-6H2,1-4H3/b17-15+,18-16+.
What are the key properties of ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate?
ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate has a molecular weight of 394.47 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate is sourced from PubChem (CID 25156959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).