[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate

C26H26O4 — CID 54142935

IUPAC[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)c2ccc(OC(=O)C=C)c(C=CC)c2)cc1C=CC
InChIInChI=1S/C26H26O4/c1-6-10-21-16-19(12-14-23(21)29-25(27)8-3)18(5)20-13-15-24(30-26(28)9-4)22(17-20)11-7-2/h6-18H,3-4H2,1-2,5H3
InChIKeyOCIQJNXSRKQTAA-UHFFFAOYSA-N
MW402.49 g/mol
LogP6.09
Rot. Bonds8

About [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate

[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate (PubChem CID 54142935) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate
PubChem CID54142935
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C(C)c2ccc(OC(=O)C=C)c(C=CC)c2)cc1C=CC
InChIInChI=1S/C26H26O4/c1-6-10-21-16-19(12-14-23(21)29-25(27)8-3)18(5)20-13-15-24(30-26(28)9-4)22(17-20)11-7-2/h6-18H,3-4H2,1-2,5H3
InChIKeyOCIQJNXSRKQTAA-UHFFFAOYSA-N
XLogP6.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 56.09
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-[1-[4-prop-2-enoyloxy-3-[(Z)-prop-1-enyl]phenyl]ethyl]-2-[(Z)-prop-1-enyl]phenyl] prop-2-enoate
CID 70505781
(4-butan-2-yl-2-methylphenyl) prop-2-enoate
CID 23528168
4-(3,4-dimethoxyphenyl)-4-[4-methoxy-3-[(E)-prop-1-enyl]phenyl]butan-2-one
CID 10155101
[5-(1-isocyanatoethyl)-2-methylphenyl] prop-2-enoate
CID 141494984
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
[4-[3-[[4-[bis[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]phenyl]-[2-prop-2-enoyloxy-5-(4-prop-2-enoyloxyphenyl)phenyl]methyl]-4-prop-2-enoyloxyphenyl]phenyl] prop-2-enoate
CID 135225857
[4-[bis(2,5-dimethyl-4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 102112166
(2-benzoyl-4-methylphenyl) prop-2-enoate
CID 89073800
benzoic acid;(2-hydroxy-4-methylphenyl) prop-2-enoate
CID 174882954
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
[4-chloro-2-(5-chloro-2-prop-2-enoyloxyphenyl)sulfanylphenyl] prop-2-enoate
CID 59739104

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate?
The IUPAC name of [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate (CID 54142935) is [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate.
What is the SMILES notation for [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate?
The canonical SMILES for [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C(C)c2ccc(OC(=O)C=C)c(C=CC)c2)cc1C=CC.
What is the InChIKey of [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate?
The InChIKey is OCIQJNXSRKQTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-6-10-21-16-19(12-14-23(21)29-25(27)8-3)18(5)20-13-15-24(30-26(28)9-4)22(17-20)11-7-2/h6-18H,3-4H2,1-2,5H3.
What are the key properties of [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate?
[4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-prop-2-enoyloxy-3-prop-1-enylphenyl)ethyl]-2-prop-1-enylphenyl] prop-2-enoate is sourced from PubChem (CID 54142935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).