ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate

C25H30O4 — CID 90685249

IUPACethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
SMILESCCOC(=O)C[C@H](C=CCc1ccccc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C25H30O4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3/t22-,25?/m0/s1
InChIKeyQSGGEMAYGMAFDT-XADRRFQNSA-N
MW394.51 g/mol
LogP5.43
Rot. Bonds9

About ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate

ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate (PubChem CID 90685249) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate.

Molecular Properties

Compound Nameethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
PubChem CID90685249
Molecular FormulaC25H30O4
Molecular Weight394.51 g/mol
Exact Mass394.21
IUPAC Nameethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate
SMILESCCOC(=O)C[C@H](C=CCc1ccccc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C25H30O4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3/t22-,25?/m0/s1
InChIKeyQSGGEMAYGMAFDT-XADRRFQNSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The IUPAC name of ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate (CID 90685249) is ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate.
What is the SMILES notation for ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The canonical SMILES for ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate is CCOC(=O)C[C@H](C=CCc1ccccc1)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
The InChIKey is QSGGEMAYGMAFDT-XADRRFQNSA-N. The full InChI is InChI=1S/C25H30O4/c1-2-27-24(26)19-22(12-8-11-20-9-4-3-5-10-20)21-14-16-23(17-15-21)29-25-13-6-7-18-28-25/h3-5,8-10,12,14-17,22,25H,2,6-7,11,13,18-19H2,1H3/t22-,25?/m0/s1.
What are the key properties of ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate?
ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate has a molecular weight of 394.51 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[4-(oxan-2-yloxy)phenyl]-6-phenylhex-4-enoate is sourced from PubChem (CID 90685249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).