[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

C31H34O3 — CID 130304914

IUPAC[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2cc(C)c(-c3ccc(CC)cc3)cc2CC)cc1
InChIInChI=1S/C31H34O3/c1-8-24-10-12-26(13-11-24)29-19-25(9-2)30(18-21(29)5)27-14-16-28(17-15-27)33-22(6)23(7)34-31(32)20(3)4/h10-19H,3,8-9H2,1-2,4-7H3/b23-22+
InChIKeyYMCYKUSWBXUOMN-GHVJWSGMSA-N
MW454.61 g/mol
LogP8.20
Rot. Bonds8

About [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate

[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (PubChem CID 130304914) has the molecular formula C31H34O3 and a molecular weight of 454.61 g/mol. Its IUPAC name is [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
PubChem CID130304914
Molecular FormulaC31H34O3
Molecular Weight454.61 g/mol
Exact Mass454.25
IUPAC Name[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2cc(C)c(-c3ccc(CC)cc3)cc2CC)cc1
InChIInChI=1S/C31H34O3/c1-8-24-10-12-26(13-11-24)29-19-25(9-2)30(18-21(29)5)27-14-16-28(17-15-27)33-22(6)23(7)34-31(32)20(3)4/h10-19H,3,8-9H2,1-2,4-7H3/b23-22+
InChIKeyYMCYKUSWBXUOMN-GHVJWSGMSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[4-(4-ethyl-2-methylphenyl)-3-methylphenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
CID 130304905
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
3-[6-[4-[6-[3-(2-methylprop-2-enoyloxy)but-2-en-2-yloxy]naphthalen-2-yl]phenyl]naphthalen-2-yl]oxybut-2-en-2-yl 2-methylprop-2-enoate
CID 160683085
[(E)-3-[4-[4-[(E)-3-(2-methylprop-2-enoyloxy)but-2-en-2-yl]oxynaphthalen-1-yl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate
CID 118881585
[4-[4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]-2,5-dimethylphenyl]phenyl] 2-methylprop-2-enoate
CID 135133350
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]-hydroxymethoxy]methyl 2-methylprop-2-enoate
CID 135163247
[2,5-bis(4-ethylphenyl)phenyl] 2-methylidenebutanoate
CID 118969552
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[4-(hydroxymethyl)phenyl] 2-methylprop-2-enoate
CID 18459584
2-[(4-ethylphenoxy)carbonylamino]ethyl 2-methylprop-2-enoate
CID 143902345
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
CID 146271671

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate (CID 130304914) is [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O/C(C)=C(\C)Oc1ccc(-c2cc(C)c(-c3ccc(CC)cc3)cc2CC)cc1.
What is the InChIKey of [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
The InChIKey is YMCYKUSWBXUOMN-GHVJWSGMSA-N. The full InChI is InChI=1S/C31H34O3/c1-8-24-10-12-26(13-11-24)29-19-25(9-2)30(18-21(29)5)27-14-16-28(17-15-27)33-22(6)23(7)34-31(32)20(3)4/h10-19H,3,8-9H2,1-2,4-7H3/b23-22+.
What are the key properties of [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate?
[(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate has a molecular weight of 454.61 g/mol, XLogP of 8.20, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[4-[2-ethyl-4-(4-ethylphenyl)-5-methylphenyl]phenoxy]but-2-en-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130304914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).