7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid

C23H28FNO4 — CID 154041587

IUPAC7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(C=NO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H28FNO4/c1-14-15(2)23(28)22(16(3)20(14)13-25-29)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-13,19,28-29H,4-8H2,1-3H3,(H,26,27)
InChIKeyDGWXTRUAQPMZCO-UHFFFAOYSA-N
MW401.48 g/mol
LogP5.43
Rot. Bonds9

About 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid

7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid (PubChem CID 154041587) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid
PubChem CID154041587
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid
SMILESCc1c(C)c(C=NO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C23H28FNO4/c1-14-15(2)23(28)22(16(3)20(14)13-25-29)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-13,19,28-29H,4-8H2,1-3H3,(H,26,27)
InChIKeyDGWXTRUAQPMZCO-UHFFFAOYSA-N
XLogP5.43
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.48
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic 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

7-(4-Fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoic acid
CID 11024760
7-(4-Fluorophenyl)-7-(2-hydroxy-3,5,6-trimethylphenyl)heptanoic acid
CID 15125097
7-(4-Fluorophenyl)-7-(2-hydroxy-3,4,5,6-tetramethylphenyl)heptanoic acid
CID 15125102
7-(4-fluorophenyl)-7-(6-hydroxy-4,7-dimethyl-2,3-dihydro-1H-inden-5-yl)heptanoic acid
CID 15125107
7-(4-fluorophenyl)-7-(5-hydroxy-6,7-dimethyl-2,3-dihydro-1H-inden-4-yl)heptanoic acid
CID 15125108
7-(4-Fluorophenyl)-7-(6-hydroxy-3-hydroxymethyl-2,4,5-trimethylphenyl)heptanoic acid
CID 19936164
7-(4-Fluorophenyl)-7-[2-hydroxy-5-(2-hydroxyethyl)-3,4,6-trimethylphenyl]heptanoic acid
CID 15125114
7-(4-Fluorophenyl)-7-[2-hydroxy-4-(hydroxymethyl)-3,5,6-trimethylphenyl]heptanoic acid
CID 44310116
7-(4-Acetyl-2-hydroxy-3,5,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
CID 44310133
7-(2,5-Dihydroxy-3,4,6-trimethyl-phenyl)-7-(4-fluoro-phenyl)-heptanoic acid
CID 44310394
6-[(E)-hydroxyiminomethyl]-3-(4-hydroxyphenyl)-2-methylphenol
CID 135620535
7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid
CID 135955612

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid (CID 154041587) is 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid is Cc1c(C)c(C=NO)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O.
What is the InChIKey of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid?
The InChIKey is DGWXTRUAQPMZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO4/c1-14-15(2)23(28)22(16(3)20(14)13-25-29)19(7-5-4-6-8-21(26)27)17-9-11-18(24)12-10-17/h9-13,19,28-29H,4-8H2,1-3H3,(H,26,27).
What are the key properties of 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid?
7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid has a molecular weight of 401.48 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-[2-hydroxy-5-(hydroxyiminomethyl)-3,4,6-trimethylphenyl]heptanoic acid is sourced from PubChem (CID 154041587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).