7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid

C26H32FNO4 — CID 135955612

IUPAC7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid
SMILESC=CCO/N=C\c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C26H32FNO4/c1-5-15-32-28-16-23-17(2)18(3)26(31)25(19(23)4)22(9-7-6-8-10-24(29)30)20-11-13-21(27)14-12-20/h5,11-14,16,22,31H,1,6-10,15H2,2-4H3,(H,29,30)/b28-16-
InChIKeyWUGVTHVDCCTYBD-NTFVMDSBSA-N
MW441.54 g/mol
LogP6.16
Rot. Bonds12

About 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid

7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid (PubChem CID 135955612) has the molecular formula C26H32FNO4 and a molecular weight of 441.54 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid
PubChem CID135955612
Molecular FormulaC26H32FNO4
Molecular Weight441.54 g/mol
Exact Mass441.23
IUPAC Name7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid
SMILESC=CCO/N=C\c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C
InChIInChI=1S/C26H32FNO4/c1-5-15-32-28-16-23-17(2)18(3)26(31)25(19(23)4)22(9-7-6-8-10-24(29)30)20-11-13-21(27)14-12-20/h5,11-14,16,22,31H,1,6-10,15H2,2-4H3,(H,29,30)/b28-16-
InChIKeyWUGVTHVDCCTYBD-NTFVMDSBSA-N
XLogP6.16
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 56.16
H-Bond Donors ≤ 52
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-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-[2-Hydroxy-5-(hydroxymethyl)-3,4,6-trimethylphenyl]-7-phenylheptanoic acid
CID 15125139
7-(4-Fluorophenyl)-7-[2-hydroxy-4-(hydroxymethyl)-3,5,6-trimethylphenyl]heptanoic acid
CID 44310116
ethyl (5E)-5-hydroxyimino-5-(1-hydroxynaphthalen-2-yl)pentanoate
CID 136054550
methyl (R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate
CID 10714337
Methyl 7-(4-fluorophenyl)-7-(2-hydroxy-3,4-dimethyl-5,6,7,8-tetrahydronaphthyl)heptanoate
CID 15125112
ethyl 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(E)-3-oxobut-1-enyl]phenyl]heptanoate
CID 15125125
Methyl 7-(4-fluorophenyl)-7-[2-hydroxy-5-(methoxymethyl)-3,4,6-trimethylphenyl]heptanoate
CID 15125127

Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid?
The IUPAC name of 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid (CID 135955612) is 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid?
The canonical SMILES for 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid is C=CCO/N=C\c1c(C)c(C)c(O)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1C.
What is the InChIKey of 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid?
The InChIKey is WUGVTHVDCCTYBD-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H32FNO4/c1-5-15-32-28-16-23-17(2)18(3)26(31)25(19(23)4)22(9-7-6-8-10-24(29)30)20-11-13-21(27)14-12-20/h5,11-14,16,22,31H,1,6-10,15H2,2-4H3,(H,29,30)/b28-16-.
What are the key properties of 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid?
7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid has a molecular weight of 441.54 g/mol, XLogP of 6.16, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-7-[2-hydroxy-3,4,6-trimethyl-5-[(Z)-prop-2-enoxyiminomethyl]phenyl]heptanoic acid is sourced from PubChem (CID 135955612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).