2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

C26H34FNO5 — CID 23062198

IUPAC2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESC=CC(O)CC(O)C(C(=O)O)c1c(C(C)C)nc(C(C)C)c(COC)c1-c1ccc(F)cc1
InChIInChI=1S/C26H34FNO5/c1-7-18(29)12-20(30)22(26(31)32)23-21(16-8-10-17(27)11-9-16)19(13-33-6)24(14(2)3)28-25(23)15(4)5/h7-11,14-15,18,20,22,29-30H,1,12-13H2,2-6H3,(H,31,32)
InChIKeyMYORJQVGAVWHLL-UHFFFAOYSA-N
MW459.56 g/mol
LogP4.75
Rot. Bonds11

About 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 23062198) has the molecular formula C26H34FNO5 and a molecular weight of 459.56 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID23062198
Molecular FormulaC26H34FNO5
Molecular Weight459.56 g/mol
Exact Mass459.24
IUPAC Name2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESC=CC(O)CC(O)C(C(=O)O)c1c(C(C)C)nc(C(C)C)c(COC)c1-c1ccc(F)cc1
InChIInChI=1S/C26H34FNO5/c1-7-18(29)12-20(30)22(26(31)32)23-21(16-8-10-17(27)11-9-16)19(13-33-6)24(14(2)3)28-25(23)15(4)5/h7-11,14-15,18,20,22,29-30H,1,12-13H2,2-6H3,(H,31,32)
InChIKeyMYORJQVGAVWHLL-UHFFFAOYSA-N
XLogP4.75
TPSA99.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.56
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;(3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995980
(E)-8-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-4,6-dihydroxyoct-7-en-2-one
CID 71020993
2-[6-(dimethylamino)-4-(4-fluorophenyl)-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]-5-hydroxy-2-methyl-3-oxohept-6-enoic acid
CID 67942770
(E,3R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 149125152
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-N,3,5-trihydroxyhept-6-enamide
CID 123422616
[4-(4-fluorophenyl)-5-(1-methoxyethyl)-2,6-di(propan-2-yl)-3-pyridinyl]methanol
CID 22005217
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]methanol
CID 11645697
[4-(4-fluorophenyl)-6-methoxy-5-(methoxymethyl)-2-propan-2-yl-3-pyridinyl]methanol
CID 54492594
(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
CID 135514466
methyl 7-[2-cyclopropyl-4-(4-fluorophenyl)-5-(methoxymethyl)-6-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 174275815
[4-(nitrooxymethyl)phenyl] (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11479022
[3-(nitrooxymethyl)phenyl]methyl (E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 11433569

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (CID 23062198) is 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is C=CC(O)CC(O)C(C(=O)O)c1c(C(C)C)nc(C(C)C)c(COC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is MYORJQVGAVWHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO5/c1-7-18(29)12-20(30)22(26(31)32)23-21(16-8-10-17(27)11-9-16)19(13-33-6)24(14(2)3)28-25(23)15(4)5/h7-11,14-15,18,20,22,29-30H,1,12-13H2,2-6H3,(H,31,32).
What are the key properties of 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 459.56 g/mol, XLogP of 4.75, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 23062198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).