2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid

C21H23FO7 — CID 22607887

IUPAC2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
SMILESO=C(O)COCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)COc1ccc(F)cc1
InChIInChI=1S/C21H23FO7/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27)/b4-2+,7-5+,8-6+
InChIKeyHLADOSSHOHRFMH-VVMPFRHBSA-N
MW406.41 g/mol
LogP1.06
Rot. Bonds11

About 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid

2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid (PubChem CID 22607887) has the molecular formula C21H23FO7 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid.

Molecular Properties

Compound Name2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
PubChem CID22607887
Molecular FormulaC21H23FO7
Molecular Weight406.41 g/mol
Exact Mass406.14
IUPAC Name2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
SMILESO=C(O)COCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)COc1ccc(F)cc1
InChIInChI=1S/C21H23FO7/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27)/b4-2+,7-5+,8-6+
InChIKeyHLADOSSHOHRFMH-VVMPFRHBSA-N
XLogP1.06
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Phenoxyacetic Acid
CID 19188
2-(4-Methoxyphenoxy)propanoic acid
CID 151199
2-(4-Hydroxy-phenoxy)-propionic acid
CID 101182
(4-Hydroxyphenoxy)acetic acid
CID 15881
2-Hydroxy-3-phenoxypropyl prop-2-enoate
CID 4443516
DL-2-Phenoxypropionic acid
CID 13658
Hydroxyphenoxy propionic acid
CID 179741
Propanoic acid, 2-(4-hydroxyphenoxy)-, ethyl ester
CID 3017597
2-(2-Methoxyphenoxy)propanoic acid
CID 202020
(o-Hydroxyphenoxy)acetic acid
CID 22783
2-Phenoxybutanoic acid
CID 57987
4-Fluorophenoxyacetic acid
CID 67882

Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid?
The IUPAC name of 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid (CID 22607887) is 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid.
What is the SMILES notation for 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid?
The canonical SMILES for 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid is O=C(O)COCC(O)C(O)/C=C/C=C/C#C/C=C/C(O)COc1ccc(F)cc1.
What is the InChIKey of 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid?
The InChIKey is HLADOSSHOHRFMH-VVMPFRHBSA-N. The full InChI is InChI=1S/C21H23FO7/c22-16-9-11-18(12-10-16)29-13-17(23)7-5-3-1-2-4-6-8-19(24)20(25)14-28-15-21(26)27/h2,4-12,17,19-20,23-25H,13-15H2,(H,26,27)/b4-2+,7-5+,8-6+.
What are the key properties of 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid?
2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.06, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,6E,10E)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid is sourced from PubChem (CID 22607887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).