4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide

C27H30FNO2 — CID 141128283

IUPAC4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
SMILESCCCCCCC(Oc1ccc(-c2ccc(F)cc2)c(C)c1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H30FNO2/c1-3-4-5-6-7-26(21-8-10-22(11-9-21)27(29)30)31-24-16-17-25(19(2)18-24)20-12-14-23(28)15-13-20/h8-18,26H,3-7H2,1-2H3,(H2,29,30)
InChIKeyUXYAEZXOCOPKNT-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.99
Rot. Bonds10

About 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide

4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide (PubChem CID 141128283) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide.

Molecular Properties

Compound Name4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
PubChem CID141128283
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide
SMILESCCCCCCC(Oc1ccc(-c2ccc(F)cc2)c(C)c1)c1ccc(C(N)=O)cc1
InChIInChI=1S/C27H30FNO2/c1-3-4-5-6-7-26(21-8-10-22(11-9-21)27(29)30)31-24-16-17-25(19(2)18-24)20-12-14-23(28)15-13-20/h8-18,26H,3-7H2,1-2H3,(H2,29,30)
InChIKeyUXYAEZXOCOPKNT-UHFFFAOYSA-N
XLogP6.99
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
4-[2-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]propyl]benzamide
CID 141128182
5-[1-[4-(4-tert-butylphenyl)-3-methylphenoxy]pentyl]thiophene-2-carboxamide
CID 141148352
4-(1-hydroxyundecoxy)benzamide
CID 67763427
[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenyl] acetate
CID 91609810
4-[5-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128231
2-[4-(4-fluorophenyl)-3-methylphenyl]-2-oxoacetamide
CID 144811331
2-[4-[1-[3-(4-fluorophenyl)-2-methylphenyl]pentoxy]-2-methylphenoxy]acetic acid
CID 11743745
4-[5,5,5-trifluoro-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128173
4-[1-[3-methoxy-4-(4-propan-2-ylphenyl)phenoxy]-3-methylbutyl]benzamide
CID 141128183
(4-carbamoylphenyl) 2-methyloctanoate
CID 175295976
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide?
The IUPAC name of 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide (CID 141128283) is 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide.
What is the SMILES notation for 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide?
The canonical SMILES for 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide is CCCCCCC(Oc1ccc(-c2ccc(F)cc2)c(C)c1)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide?
The InChIKey is UXYAEZXOCOPKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-3-4-5-6-7-26(21-8-10-22(11-9-21)27(29)30)31-24-16-17-25(19(2)18-24)20-12-14-23(28)15-13-20/h8-18,26H,3-7H2,1-2H3,(H2,29,30).
What are the key properties of 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide?
4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide has a molecular weight of 419.54 g/mol, XLogP of 6.99, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(4-fluorophenyl)-3-methylphenoxy]heptyl]benzamide is sourced from PubChem (CID 141128283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).