ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate

C23H26O4 — CID 69406069

IUPACethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC2CCCCO2)cc1)Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-2-25-23(24)20(16-18-8-4-3-5-9-18)17-19-11-13-21(14-12-19)27-22-10-6-7-15-26-22/h3-5,8-9,11-14,17,22H,2,6-7,10,15-16H2,1H3
InChIKeyAPACMZROPQNYQS-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.78
Rot. Bonds7

About ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate

ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate (PubChem CID 69406069) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
PubChem CID69406069
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Nameethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C(=Cc1ccc(OC2CCCCO2)cc1)Cc1ccccc1
InChIInChI=1S/C23H26O4/c1-2-25-23(24)20(16-18-8-4-3-5-9-18)17-19-11-13-21(14-12-19)27-22-10-6-7-15-26-22/h3-5,8-9,11-14,17,22H,2,6-7,10,15-16H2,1H3
InChIKeyAPACMZROPQNYQS-UHFFFAOYSA-N
XLogP4.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate (CID 69406069) is ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate is CCOC(=O)C(=Cc1ccc(OC2CCCCO2)cc1)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
The InChIKey is APACMZROPQNYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-25-23(24)20(16-18-8-4-3-5-9-18)17-19-11-13-21(14-12-19)27-22-10-6-7-15-26-22/h3-5,8-9,11-14,17,22H,2,6-7,10,15-16H2,1H3.
What are the key properties of ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate?
ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate has a molecular weight of 366.46 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-[4-(oxan-2-yloxy)phenyl]prop-2-enoate is sourced from PubChem (CID 69406069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).