(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C23H23F3O5 — CID 59396903

IUPAC(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOc1ccccc1[C@H]1O[C@@H](c2cc(F)c(F)c(F)c2)OC[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C23H23F3O5/c1-29-19-9-6-5-8-16(19)22-14(7-3-2-4-10-20(27)28)13-30-23(31-22)15-11-17(24)21(26)18(25)12-15/h2-3,5-6,8-9,11-12,14,22-23H,4,7,10,13H2,1H3,(H,27,28)/b3-2-/t14-,22+,23+/m1/s1
InChIKeyODURWOXADMREIE-ZOXNIDCJSA-N
MW436.43 g/mol
LogP5.33
Rot. Bonds8

About (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 59396903) has the molecular formula C23H23F3O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID59396903
Molecular FormulaC23H23F3O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESCOc1ccccc1[C@H]1O[C@@H](c2cc(F)c(F)c(F)c2)OC[C@H]1C/C=C\CCC(=O)O
InChIInChI=1S/C23H23F3O5/c1-29-19-9-6-5-8-16(19)22-14(7-3-2-4-10-20(27)28)13-30-23(31-22)15-11-17(24)21(26)18(25)12-15/h2-3,5-6,8-9,11-12,14,22-23H,4,7,10,13H2,1H3,(H,27,28)/b3-2-/t14-,22+,23+/m1/s1
InChIKeyODURWOXADMREIE-ZOXNIDCJSA-N
XLogP5.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 59396903) is (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is COc1ccccc1[C@H]1O[C@@H](c2cc(F)c(F)c(F)c2)OC[C@H]1C/C=C\CCC(=O)O.
What is the InChIKey of (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is ODURWOXADMREIE-ZOXNIDCJSA-N. The full InChI is InChI=1S/C23H23F3O5/c1-29-19-9-6-5-8-16(19)22-14(7-3-2-4-10-20(27)28)13-30-23(31-22)15-11-17(24)21(26)18(25)12-15/h2-3,5-6,8-9,11-12,14,22-23H,4,7,10,13H2,1H3,(H,27,28)/b3-2-/t14-,22+,23+/m1/s1.
What are the key properties of (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 436.43 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[(2S,4S,5R)-4-(2-methoxyphenyl)-2-(3,4,5-trifluorophenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 59396903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).