(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

C25H26FNO4 — CID 14229349

IUPAC(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O
InChIInChI=1S/C25H26FNO4/c1-15(2)25-21(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m0/s1
InChIKeyHWEHUXJJTRFUKM-JUFISIKESA-N
MW423.48 g/mol
LogP4.76
Rot. Bonds8

About (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 14229349) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID14229349
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O
InChIInChI=1S/C25H26FNO4/c1-15(2)25-21(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m0/s1
InChIKeyHWEHUXJJTRFUKM-JUFISIKESA-N
XLogP4.76
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic 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

(E,3R,5S)-7-[2-butan-2-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;ethane
CID 143655711
(3R,5S)-7-[2-cycloprop-2-en-1-yl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 91592169
(Z,3S,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 100942119
(E)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6366718
(E)-7-[5-ethenyl-4-(4-fluorophenyl)-6-methyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 14652801
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
calcium;(E,3R,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173005876
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
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
(E,3R,5S)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 15748319
(3R,5R)-7-[5-(4-fluorophenyl)-1-phenyl-3-propan-2-ylpyrazol-4-yl]-3,5-dihydroxyhept-6-enoic acid
CID 57168838
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188

Frequently Asked Questions

What is the IUPAC name of (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 14229349) is (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1nc2ccccc2c(-c2ccc(F)cc2)c1/C=C/[C@H](O)C[C@H](O)CC(=O)O.
What is the InChIKey of (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is HWEHUXJJTRFUKM-JUFISIKESA-N. The full InChI is InChI=1S/C25H26FNO4/c1-15(2)25-21(12-11-18(28)13-19(29)14-23(30)31)24(16-7-9-17(26)10-8-16)20-5-3-4-6-22(20)27-25/h3-12,15,18-19,28-29H,13-14H2,1-2H3,(H,30,31)/b12-11+/t18-,19-/m0/s1.
What are the key properties of (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 423.48 g/mol, XLogP of 4.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 14229349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).