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

C22H23FO5 — CID 76733830

IUPAC6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CCC1COC(c2ccccc2F)OC1c1ccccc1O
InChIInChI=1S/C22H23FO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)
InChIKeyCLNYCDPKWOCTKN-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.75
Rot. Bonds7

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

6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (PubChem CID 76733830) has the molecular formula C22H23FO5 and a molecular weight of 386.42 g/mol. Its IUPAC name is 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.

Molecular Properties

Compound Name6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
PubChem CID76733830
Molecular FormulaC22H23FO5
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
SMILESO=C(O)CCC=CCC1COC(c2ccccc2F)OC1c1ccccc1O
InChIInChI=1S/C22H23FO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26)
InChIKeyCLNYCDPKWOCTKN-UHFFFAOYSA-N
XLogP4.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(4S,5R)-2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91232915
(Z)-6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 52932813
6-[4-(2-hydroxyphenyl)-2-(2-phenylphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385583
(Z)-6-[(5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 163299031
(Z)-6-[(4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396914
6-[(2S,4S,5R)-4-(2-hydroxyphenyl)-2-naphthalen-1-yl-1,3-dioxan-5-yl]hex-4-enoic acid
CID 123274552
(Z)-6-[2-(furan-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 70390766
6-[2-(2,3-dichlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 75965547
6-[4-(2-hydroxyphenyl)-2-[4-(N-phenylanilino)phenyl]-1,3-dioxan-5-yl]hex-4-enoic acid
CID 74385262
(Z)-7-[(2S,4S,5R)-2-(2-chlorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hept-5-enoic acid
CID 58360158
(Z)-6-[(2S,4S,5R)-2-(2,3-dimethoxyphenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 59396904
6-[(2S,4S,5R)-2-(2-chloro-6-methylquinolin-3-yl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid
CID 91581566

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The IUPAC name of 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid (CID 76733830) is 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid.
What is the SMILES notation for 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The canonical SMILES for 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is O=C(O)CCC=CCC1COC(c2ccccc2F)OC1c1ccccc1O.
What is the InChIKey of 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
The InChIKey is CLNYCDPKWOCTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FO5/c23-18-11-6-4-9-16(18)22-27-14-15(8-2-1-3-13-20(25)26)21(28-22)17-10-5-7-12-19(17)24/h1-2,4-7,9-12,15,21-22,24H,3,8,13-14H2,(H,25,26).
What are the key properties of 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid?
6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid has a molecular weight of 386.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluorophenyl)-4-(2-hydroxyphenyl)-1,3-dioxan-5-yl]hex-4-enoic acid is sourced from PubChem (CID 76733830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).