(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

C25H32FNO5 — CID 91981504

IUPAC(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+
InChIKeyKUWDGQVSBKGOIJ-MDZDMXLPSA-N
MW445.53 g/mol
LogP4.23
Rot. Bonds10

About (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 91981504) has the molecular formula C25H32FNO5 and a molecular weight of 445.53 g/mol. Its IUPAC name is (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID91981504
Molecular FormulaC25H32FNO5
Molecular Weight445.53 g/mol
Exact Mass445.23
IUPAC Name(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O
InChIInChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+
InChIKeyKUWDGQVSBKGOIJ-MDZDMXLPSA-N
XLogP4.23
TPSA110.88 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid (CID 91981504) is (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc(C(C)C)c(CO)c(-c2ccc(F)cc2)c1/C=C/C(O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is KUWDGQVSBKGOIJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H32FNO5/c1-14(2)24-20(10-9-18(29)11-19(30)12-22(31)32)23(16-5-7-17(26)8-6-16)21(13-28)25(27-24)15(3)4/h5-10,14-15,18-19,28-30H,11-13H2,1-4H3,(H,31,32)/b10-9+.
What are the key properties of (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 445.53 g/mol, XLogP of 4.23, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[4-(4-fluorophenyl)-5-(hydroxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 91981504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).