2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate

C29H30O3 — CID 130373833

IUPAC2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(/C=C/c2ccc(-c3ccc(OCCCC)cc3)cc2)cc1
InChIInChI=1S/C29H30O3/c1-3-5-21-31-28-18-16-27(17-19-28)26-14-12-24(13-15-26)7-6-23-8-10-25(11-9-23)20-22-32-29(30)4-2/h4,6-19H,2-3,5,20-22H2,1H3/b7-6+
InChIKeyXHZMBBGROHNIPT-VOTSOKGWSA-N
MW426.56 g/mol
LogP6.97
Rot. Bonds11

About 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate

2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate (PubChem CID 130373833) has the molecular formula C29H30O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
PubChem CID130373833
Molecular FormulaC29H30O3
Molecular Weight426.56 g/mol
Exact Mass426.22
IUPAC Name2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCc1ccc(/C=C/c2ccc(-c3ccc(OCCCC)cc3)cc2)cc1
InChIInChI=1S/C29H30O3/c1-3-5-21-31-28-18-16-27(17-19-28)26-14-12-24(13-15-26)7-6-23-8-10-25(11-9-23)20-22-32-29(30)4-2/h4,6-19H,2-3,5,20-22H2,1H3/b7-6+
InChIKeyXHZMBBGROHNIPT-VOTSOKGWSA-N
XLogP6.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]ethyl prop-2-enoate
CID 58556788
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
2-[4-(4-methoxyphenyl)phenoxy]ethyl prop-2-enoate
CID 59181081
3-[4-[[4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenyl]diazenyl]phenoxy]propyl prop-2-enoate
CID 122548317
2-(4-ethenylphenyl)ethyl prop-2-enoate
CID 163299720
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 101360108
[4-[4-[[4-[4-(2-prop-2-enoyloxyethyl)phenyl]phenyl]methoxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155628430

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate (CID 130373833) is 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate is C=CC(=O)OCCc1ccc(/C=C/c2ccc(-c3ccc(OCCCC)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate?
The InChIKey is XHZMBBGROHNIPT-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H30O3/c1-3-5-21-31-28-18-16-27(17-19-28)26-14-12-24(13-15-26)7-6-23-8-10-25(11-9-23)20-22-32-29(30)4-2/h4,6-19H,2-3,5,20-22H2,1H3/b7-6+.
What are the key properties of 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate?
2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate has a molecular weight of 426.56 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-[4-(4-butoxyphenyl)phenyl]ethenyl]phenyl]ethyl prop-2-enoate is sourced from PubChem (CID 130373833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).