[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate

C23H22O3 — CID 123740075

IUPAC[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OC=Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16(2)18(5)25-15-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-23(24)17(3)4/h6-15H,1,3,5H2,2,4H3
InChIKeyPOWAPFFXPMLBLM-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.91
Rot. Bonds7

About [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123740075) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID123740075
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Name[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OC=Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C23H22O3/c1-16(2)18(5)25-15-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-23(24)17(3)4/h6-15H,1,3,5H2,2,4H3
InChIKeyPOWAPFFXPMLBLM-UHFFFAOYSA-N
XLogP5.91
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.91
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123993816
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422
[4-[4-(4-prop-2-enoyloxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118680413
[4-(4-formyloxyphenyl)phenyl] 2-methylprop-2-enoate;2-methylprop-1-ene
CID 144966682
[4-[2-[5-[4-(2-methylprop-2-enoyloxy)phenyl]furan-2-yl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123286477
[4-[4-(2-methylprop-1-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118907469
[4-[(E)-3-(4-aminophenyl)prop-2-enoyl]oxyphenyl] 2-methylprop-2-enoate
CID 58870921
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 123740075) is [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=C)OC=Cc1ccc(-c2ccc(OC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is POWAPFFXPMLBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O3/c1-16(2)18(5)25-15-14-19-6-8-20(9-7-19)21-10-12-22(13-11-21)26-23(24)17(3)4/h6-15H,1,3,5H2,2,4H3.
What are the key properties of [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 346.43 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123740075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).