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

C30H30O6 — CID 25156960

IUPACethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(Oc3ccc(/C(C)=C/C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C30H30O6/c1-5-33-29(31)19-21(3)23-7-11-25(12-8-23)35-27-15-17-28(18-16-27)36-26-13-9-24(10-14-26)22(4)20-30(32)34-6-2/h7-20H,5-6H2,1-4H3/b21-19+,22-20+
InChIKeyNUQUCKSVXLDWMA-FLFKKZLDSA-N
MW486.56 g/mol
LogP7.20
Rot. Bonds10

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

ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate (PubChem CID 25156960) has the molecular formula C30H30O6 and a molecular weight of 486.56 g/mol. Its IUPAC name is ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
PubChem CID25156960
Molecular FormulaC30H30O6
Molecular Weight486.56 g/mol
Exact Mass486.20
IUPAC Nameethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Oc2ccc(Oc3ccc(/C(C)=C/C(=O)OCC)cc3)cc2)cc1
InChIInChI=1S/C30H30O6/c1-5-33-29(31)19-21(3)23-7-11-25(12-8-23)35-27-15-17-28(18-16-27)36-26-13-9-24(10-14-26)22(4)20-30(32)34-6-2/h7-20H,5-6H2,1-4H3/b21-19+,22-20+
InChIKeyNUQUCKSVXLDWMA-FLFKKZLDSA-N
XLogP7.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl (E)-3-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenyl]but-2-enoate
CID 25156959
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-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate (CID 25156960) is ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(Oc2ccc(Oc3ccc(/C(C)=C/C(=O)OCC)cc3)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate?
The InChIKey is NUQUCKSVXLDWMA-FLFKKZLDSA-N. The full InChI is InChI=1S/C30H30O6/c1-5-33-29(31)19-21(3)23-7-11-25(12-8-23)35-27-15-17-28(18-16-27)36-26-13-9-24(10-14-26)22(4)20-30(32)34-6-2/h7-20H,5-6H2,1-4H3/b21-19+,22-20+.
What are the key properties of ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate?
ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate has a molecular weight of 486.56 g/mol, XLogP of 7.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[4-[4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]phenoxy]phenoxy]phenyl]but-2-enoate is sourced from PubChem (CID 25156960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).