(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

C22H22ClFO5 — CID 70372738

IUPAC(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(c2ccccc2Cl)OC1c1cccc(F)c1O
InChIInChI=1S/C22H22ClFO5/c23-17-10-5-4-8-15(17)22-28-13-14(7-2-1-3-12-19(25)26)21(29-22)16-9-6-11-18(24)20(16)27/h1-2,4-6,8-11,14,21-22,27H,3,7,12-13H2,(H,25,26)/b2-1-
InChIKeyXELYUQNOKAPQBM-UPHRSURJSA-N
MW420.86 g/mol
LogP5.40
Rot. Bonds7

About (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid

(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 70372738) has the molecular formula C22H22ClFO5 and a molecular weight of 420.86 g/mol. Its IUPAC name is (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID70372738
Molecular FormulaC22H22ClFO5
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CC/C=C\CC1COC(c2ccccc2Cl)OC1c1cccc(F)c1O
InChIInChI=1S/C22H22ClFO5/c23-17-10-5-4-8-15(17)22-28-13-14(7-2-1-3-12-19(25)26)21(29-22)16-9-6-11-18(24)20(16)27/h1-2,4-6,8-11,14,21-22,27H,3,7,12-13H2,(H,25,26)/b2-1-
InChIKeyXELYUQNOKAPQBM-UPHRSURJSA-N
XLogP5.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.86
LogP ≤ 55.40
H-Bond Donors ≤ 52
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 (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 70372738) is (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CC/C=C\CC1COC(c2ccccc2Cl)OC1c1cccc(F)c1O.
What is the InChIKey of (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is XELYUQNOKAPQBM-UPHRSURJSA-N. The full InChI is InChI=1S/C22H22ClFO5/c23-17-10-5-4-8-15(17)22-28-13-14(7-2-1-3-12-19(25)26)21(29-22)16-9-6-11-18(24)20(16)27/h1-2,4-6,8-11,14,21-22,27H,3,7,12-13H2,(H,25,26)/b2-1-.
What are the key properties of (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
(Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 420.86 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[2-(2-chlorophenyl)-4-(3-fluoro-2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 70372738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).