[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate

C29H28O4 — CID 121370026

IUPAC[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C29H28O4/c1-4-28(30)32-26-16-10-22(11-17-26)6-7-24-9-15-25(21(3)20-24)14-8-23-12-18-27(19-13-23)33-29(31)5-2/h4-5,9-13,15-20H,1-2,6-8,14H2,3H3
InChIKeyZPIJVDIGYIZGED-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.75
Rot. Bonds10

About [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate

[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate (PubChem CID 121370026) has the molecular formula C29H28O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
PubChem CID121370026
Molecular FormulaC29H28O4
Molecular Weight440.54 g/mol
Exact Mass440.20
IUPAC Name[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C)c2)cc1
InChIInChI=1S/C29H28O4/c1-4-28(30)32-26-16-10-22(11-17-26)6-7-24-9-15-25(21(3)20-24)14-8-23-12-18-27(19-13-23)33-29(31)5-2/h4-5,9-13,15-20H,1-2,6-8,14H2,3H3
InChIKeyZPIJVDIGYIZGED-UHFFFAOYSA-N
XLogP5.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-[2-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309005
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] prop-2-enoate
CID 121370037
[4-[2-[3,5-di(prop-2-enoyloxy)phenyl]ethyl]phenyl] prop-2-enoate
CID 126633239
[4-[2-(4-propylphenyl)ethyl]phenyl] prop-2-enoate
CID 70189649
[4-[2-[6-[2-(4-prop-2-enoyloxyphenyl)ethyl]naphthalen-2-yl]ethyl]phenyl] 2-methylprop-2-enoate
CID 89309007
[4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl] but-2-enoate
CID 174951659
(4-butylphenyl) prop-2-enoate
CID 23635599
[4-[4-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219900
[4-(2-oxoethyl)phenyl] prop-2-enoate
CID 141400952
[4-(4-octylphenyl)phenyl] prop-2-enoate
CID 20751952
tert-butyl 3-(4-prop-2-enoyloxyphenyl)propanoate
CID 68930141
[4-[4-(2-oxobut-3-enyl)phenyl]phenyl] prop-2-enoate
CID 134168478

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate (CID 121370026) is [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(CCc2ccc(CCc3ccc(OC(=O)C=C)cc3)c(C)c2)cc1.
What is the InChIKey of [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate?
The InChIKey is ZPIJVDIGYIZGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O4/c1-4-28(30)32-26-16-10-22(11-17-26)6-7-24-9-15-25(21(3)20-24)14-8-23-12-18-27(19-13-23)33-29(31)5-2/h4-5,9-13,15-20H,1-2,6-8,14H2,3H3.
What are the key properties of [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate?
[4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate has a molecular weight of 440.54 g/mol, XLogP of 5.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-methyl-4-[2-(4-prop-2-enoyloxyphenyl)ethyl]phenyl]ethyl]phenyl] prop-2-enoate is sourced from PubChem (CID 121370026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).