oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate

C22H24O3 — CID 56950322

IUPACoxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate
SMILESO=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C22H24O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,6,8-9,11-15,21H,4-5,7,10,16-17H2/b11-6+
InChIKeyMPENBQWUCYQYMM-IZZDOVSWSA-N
MW336.43 g/mol
LogP4.56
Rot. Bonds6

About oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate

oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate (PubChem CID 56950322) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate
PubChem CID56950322
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nameoxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate
SMILESO=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C22H24O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,6,8-9,11-15,21H,4-5,7,10,16-17H2/b11-6+
InChIKeyMPENBQWUCYQYMM-IZZDOVSWSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate?
The IUPAC name of oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate (CID 56950322) is oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate.
What is the SMILES notation for oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate?
The canonical SMILES for oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate is O=C(/C=C/Cc1ccc(-c2ccccc2)cc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate?
The InChIKey is MPENBQWUCYQYMM-IZZDOVSWSA-N. The full InChI is InChI=1S/C22H24O3/c23-22(25-17-21-10-4-5-16-24-21)11-6-7-18-12-14-20(15-13-18)19-8-2-1-3-9-19/h1-3,6,8-9,11-15,21H,4-5,7,10,16-17H2/b11-6+.
What are the key properties of oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate?
oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (E)-4-(4-phenylphenyl)but-2-enoate is sourced from PubChem (CID 56950322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).