ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

C21H26O3 — CID 144902381

IUPACethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=Cc1ccc(OC(=O)/C=C/c2ccc(O)cc2)cc1.CC.CC
InChIInChI=1S/C17H14O3.2C2H6/c1-2-13-5-10-16(11-6-13)20-17(19)12-7-14-3-8-15(18)9-4-14;2*1-2/h2-12,18H,1H2;2*1-2H3/b12-7+;;
InChIKeyHJTHSPGGILQGAV-CURPJKDSSA-N
MW326.44 g/mol
LogP5.71
Rot. Bonds4

About ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate

ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 144902381) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID144902381
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Nameethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=Cc1ccc(OC(=O)/C=C/c2ccc(O)cc2)cc1.CC.CC
InChIInChI=1S/C17H14O3.2C2H6/c1-2-13-5-10-16(11-6-13)20-17(19)12-7-14-3-8-15(18)9-4-14;2*1-2/h2-12,18H,1H2;2*1-2H3/b12-7+;;
InChIKeyHJTHSPGGILQGAV-CURPJKDSSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
(4-fluorophenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 175109384
(4-hydroxyphenyl) (E)-3-phenylprop-2-enoate
CID 639941
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
ethane;[4-[3-(4-methylphenyl)prop-2-enoyloxy]phenyl] 3-(4-methylphenyl)prop-2-enoate
CID 123696763
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(Z)-4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934916
4-(4-ethenylphenoxy)-4-oxobut-2-enoic acid
CID 68934918
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
phenyl (E)-3-[4-(4-hydroxybenzoyl)phenyl]prop-2-enoate
CID 118353282
[4-(2,5-dioxopyrrol-1-yl)phenyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 146213784
ethane;ethene;4-ethenylphenol
CID 178000559

Frequently Asked Questions

What is the IUPAC name of ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 144902381) is ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=Cc1ccc(OC(=O)/C=C/c2ccc(O)cc2)cc1.CC.CC.
What is the InChIKey of ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is HJTHSPGGILQGAV-CURPJKDSSA-N. The full InChI is InChI=1S/C17H14O3.2C2H6/c1-2-13-5-10-16(11-6-13)20-17(19)12-7-14-3-8-15(18)9-4-14;2*1-2/h2-12,18H,1H2;2*1-2H3/b12-7+;;.
What are the key properties of ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate?
ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 326.44 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-ethenylphenyl) (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 144902381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).