7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid

C22H26ClFO3 — CID 15125128

IUPAC7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
SMILESCc1c(C)c(Cl)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C22H26ClFO3/c1-13-14(2)22(27)20(15(3)21(13)23)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26)
InChIKeyKRCOYINJFOJHLY-UHFFFAOYSA-N
MW392.90 g/mol
LogP6.28
Rot. Bonds8

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

7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid (PubChem CID 15125128) has the molecular formula C22H26ClFO3 and a molecular weight of 392.90 g/mol. Its IUPAC name is 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
PubChem CID15125128
Molecular FormulaC22H26ClFO3
Molecular Weight392.90 g/mol
Exact Mass392.16
IUPAC Name7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid
SMILESCc1c(C)c(Cl)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O
InChIInChI=1S/C22H26ClFO3/c1-13-14(2)22(27)20(15(3)21(13)23)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26)
InChIKeyKRCOYINJFOJHLY-UHFFFAOYSA-N
XLogP6.28
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.90
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Biclotymol
CID 71878
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
(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethyl-phenyl)-4-methyl-hex-4-enoic Acid
CID 10567307
7-(2,5-Dihydroxy-3,4,6-trimethyl-phenyl)-7-(4-fluoro-phenyl)-heptanoic acid
CID 44310394
2-[4-[5-(1-Adamantyl)-4-hydroxy-2-methylphenyl]-3-chlorophenyl]acetic acid
CID 44127259
(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-phenylprop-2-en-1-one
CID 71740913
(E)-1-(3-chloro-6-hydroxy-2,4-dimethylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 71741031
6,6'-Methylenebis(4-chloro-2-isopropyl-m-cresol)
CID 5256061
2,2'-Methylenebis(4-chloro-5-isopropyl-m-cresol)
CID 6452319
methyl (R)-7-(4-fluorophenyl)-7-(2-hydroxy-3,4,6-trimethylphenyl)heptanoate
CID 10714337

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The IUPAC name of 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid (CID 15125128) is 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid.
What is the SMILES notation for 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The canonical SMILES for 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid is Cc1c(C)c(Cl)c(C)c(C(CCCCCC(=O)O)c2ccc(F)cc2)c1O.
What is the InChIKey of 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
The InChIKey is KRCOYINJFOJHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClFO3/c1-13-14(2)22(27)20(15(3)21(13)23)18(7-5-4-6-8-19(25)26)16-9-11-17(24)12-10-16/h9-12,18,27H,4-8H2,1-3H3,(H,25,26).
What are the key properties of 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid?
7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid has a molecular weight of 392.90 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-hydroxy-3,4,6-trimethylphenyl)-7-(4-fluorophenyl)heptanoic acid is sourced from PubChem (CID 15125128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).