ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate

C26H27NO3 — CID 139189364

IUPACethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate
SMILESCCOC(=O)[C@H](O)[C@H](/C=C/c1ccccc1-c1ccccn1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-30-26(29)25(28)22(19(2)20-11-5-4-6-12-20)17-16-21-13-7-8-14-23(21)24-15-9-10-18-27-24/h4-19,22,25,28H,3H2,1-2H3/b17-16+/t19-,22+,25+/m0/s1
InChIKeyIVXRKENDPLCIJO-VZKMJTDUSA-N
MW401.51 g/mol
LogP5.11
Rot. Bonds8

About ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate

ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate (PubChem CID 139189364) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate
PubChem CID139189364
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Nameethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate
SMILESCCOC(=O)[C@H](O)[C@H](/C=C/c1ccccc1-c1ccccn1)[C@@H](C)c1ccccc1
InChIInChI=1S/C26H27NO3/c1-3-30-26(29)25(28)22(19(2)20-11-5-4-6-12-20)17-16-21-13-7-8-14-23(21)24-15-9-10-18-27-24/h4-19,22,25,28H,3H2,1-2H3/b17-16+/t19-,22+,25+/m0/s1
InChIKeyIVXRKENDPLCIJO-VZKMJTDUSA-N
XLogP5.11
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate?
The IUPAC name of ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate (CID 139189364) is ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate.
What is the SMILES notation for ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate?
The canonical SMILES for ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate is CCOC(=O)[C@H](O)[C@H](/C=C/c1ccccc1-c1ccccn1)[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate?
The InChIKey is IVXRKENDPLCIJO-VZKMJTDUSA-N. The full InChI is InChI=1S/C26H27NO3/c1-3-30-26(29)25(28)22(19(2)20-11-5-4-6-12-20)17-16-21-13-7-8-14-23(21)24-15-9-10-18-27-24/h4-19,22,25,28H,3H2,1-2H3/b17-16+/t19-,22+,25+/m0/s1.
What are the key properties of ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate?
ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate has a molecular weight of 401.51 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2R,3R)-2-hydroxy-3-[(1R)-1-phenylethyl]-5-(2-pyridin-2-ylphenyl)pent-4-enoate is sourced from PubChem (CID 139189364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).