oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate

C21H22O3 — CID 56950320

IUPACoxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C21H22O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-14,20H,4-5,8,15-16H2/b14-11+
InChIKeyCJGKKUAIDKSDNO-SDNWHVSQSA-N
MW322.40 g/mol
LogP4.48
Rot. Bonds5

About oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate

oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate (PubChem CID 56950320) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate
PubChem CID56950320
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Nameoxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1
InChIInChI=1S/C21H22O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-14,20H,4-5,8,15-16H2/b14-11+
InChIKeyCJGKKUAIDKSDNO-SDNWHVSQSA-N
XLogP4.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.48
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)-3-(4-phenylphenyl)prop-2-enoate?
The IUPAC name of oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate (CID 56950320) is oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate.
What is the SMILES notation for oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate?
The canonical SMILES for oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate is O=C(/C=C/c1ccc(-c2ccccc2)cc1)OCC1CCCCO1.
What is the InChIKey of oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate?
The InChIKey is CJGKKUAIDKSDNO-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H22O3/c22-21(24-16-20-8-4-5-15-23-20)14-11-17-9-12-19(13-10-17)18-6-2-1-3-7-18/h1-3,6-7,9-14,20H,4-5,8,15-16H2/b14-11+.
What are the key properties of oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate?
oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (E)-3-(4-phenylphenyl)prop-2-enoate is sourced from PubChem (CID 56950320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).