(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid

C24H27FO5 — CID 22404331

IUPAC(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOc1c(C)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H27FO5/c1-14(2)21-11-15(3)24(30-4)23(16-5-7-17(25)8-6-16)20(21)10-9-18(26)12-19(27)13-22(28)29/h5-11,14,18,26H,12-13H2,1-4H3,(H,28,29)/b10-9+
InChIKeyFHEVLJQIVFXBLV-MDZDMXLPSA-N
MW414.47 g/mol
LogP4.74
Rot. Bonds9

About (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid

(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 22404331) has the molecular formula C24H27FO5 and a molecular weight of 414.47 g/mol. Its IUPAC name is (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID22404331
Molecular FormulaC24H27FO5
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOc1c(C)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1
InChIInChI=1S/C24H27FO5/c1-14(2)21-11-15(3)24(30-4)23(16-5-7-17(25)8-6-16)20(21)10-9-18(26)12-19(27)13-22(28)29/h5-11,14,18,26H,12-13H2,1-4H3,(H,28,29)/b10-9+
InChIKeyFHEVLJQIVFXBLV-MDZDMXLPSA-N
XLogP4.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid (CID 22404331) is (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid is COc1c(C)cc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)O)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is FHEVLJQIVFXBLV-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H27FO5/c1-14(2)21-11-15(3)24(30-4)23(16-5-7-17(25)8-6-16)20(21)10-9-18(26)12-19(27)13-22(28)29/h5-11,14,18,26H,12-13H2,1-4H3,(H,28,29)/b10-9+.
What are the key properties of (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid?
(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 414.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 22404331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).