7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

C24H28FNO6 — CID 67901119

IUPAC7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C(C)C)n(C)c1=O
InChIInChI=1S/C24H28FNO6/c1-14(2)23-19(10-9-17(27)11-18(28)12-21(29)30)22(15-5-7-16(25)8-6-15)20(13-32-4)24(31)26(23)3/h5-10,14,17,27H,11-13H2,1-4H3,(H,29,30)
InChIKeyBQLRDBDTIUVCHA-UHFFFAOYSA-N
MW445.49 g/mol
LogP3.27
Rot. Bonds10

About 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid

7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 67901119) has the molecular formula C24H28FNO6 and a molecular weight of 445.49 g/mol. Its IUPAC name is 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID67901119
Molecular FormulaC24H28FNO6
Molecular Weight445.49 g/mol
Exact Mass445.19
IUPAC Name7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCOCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C(C)C)n(C)c1=O
InChIInChI=1S/C24H28FNO6/c1-14(2)23-19(10-9-17(27)11-18(28)12-21(29)30)22(15-5-7-16(25)8-6-15)20(13-32-4)24(31)26(23)3/h5-10,14,17,27H,11-13H2,1-4H3,(H,29,30)
InChIKeyBQLRDBDTIUVCHA-UHFFFAOYSA-N
XLogP3.27
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid (CID 67901119) is 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is COCc1c(-c2ccc(F)cc2)c(C=CC(O)CC(=O)CC(=O)O)c(C(C)C)n(C)c1=O.
What is the InChIKey of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is BQLRDBDTIUVCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO6/c1-14(2)23-19(10-9-17(27)11-18(28)12-21(29)30)22(15-5-7-16(25)8-6-15)20(13-32-4)24(31)26(23)3/h5-10,14,17,27H,11-13H2,1-4H3,(H,29,30).
What are the key properties of 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid?
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 445.49 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 67901119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).