ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate

C27H25FN2O4 — CID 22005235

IUPACethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc(OC)c(/C=C/c2nc3ccccc3o2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-5-33-27(31)24-23(17-10-12-18(28)13-11-17)19(26(32-4)30-25(24)16(2)3)14-15-22-29-20-8-6-7-9-21(20)34-22/h6-16H,5H2,1-4H3/b15-14+
InChIKeyIEYOSARNUPROQF-CCEZHUSRSA-N
MW460.51 g/mol
LogP6.51
Rot. Bonds7

About ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate

ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate (PubChem CID 22005235) has the molecular formula C27H25FN2O4 and a molecular weight of 460.51 g/mol. Its IUPAC name is ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate
PubChem CID22005235
Molecular FormulaC27H25FN2O4
Molecular Weight460.51 g/mol
Exact Mass460.18
IUPAC Nameethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate
SMILESCCOC(=O)c1c(C(C)C)nc(OC)c(/C=C/c2nc3ccccc3o2)c1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O4/c1-5-33-27(31)24-23(17-10-12-18(28)13-11-17)19(26(32-4)30-25(24)16(2)3)14-15-22-29-20-8-6-7-9-21(20)34-22/h6-16H,5H2,1-4H3/b15-14+
InChIKeyIEYOSARNUPROQF-CCEZHUSRSA-N
XLogP6.51
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.51
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate?
The IUPAC name of ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate (CID 22005235) is ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate?
The canonical SMILES for ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate is CCOC(=O)c1c(C(C)C)nc(OC)c(/C=C/c2nc3ccccc3o2)c1-c1ccc(F)cc1.
What is the InChIKey of ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate?
The InChIKey is IEYOSARNUPROQF-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H25FN2O4/c1-5-33-27(31)24-23(17-10-12-18(28)13-11-17)19(26(32-4)30-25(24)16(2)3)14-15-22-29-20-8-6-7-9-21(20)34-22/h6-16H,5H2,1-4H3/b15-14+.
What are the key properties of ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate?
ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate has a molecular weight of 460.51 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-4-(4-fluorophenyl)-6-methoxy-2-propan-2-ylpyridine-3-carboxylate is sourced from PubChem (CID 22005235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).