N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide

C27H30FNO2 — CID 163913276

IUPACN-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide
SMILESCc1ccc(C(Oc2cc(C(=O)NC(C)(C)C)ccc2F)c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H30FNO2/c1-17-7-10-20(11-8-17)25(22-13-9-18(2)15-19(22)3)31-24-16-21(12-14-23(24)28)26(30)29-27(4,5)6/h7-16,25H,1-6H3,(H,29,30)
InChIKeyQUAVSCZUXQDGCX-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.45
Rot. Bonds5

About N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide

N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide (PubChem CID 163913276) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide.

Molecular Properties

Compound NameN-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide
PubChem CID163913276
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC NameN-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide
SMILESCc1ccc(C(Oc2cc(C(=O)NC(C)(C)C)ccc2F)c2ccc(C)cc2C)cc1
InChIInChI=1S/C27H30FNO2/c1-17-7-10-20(11-8-17)25(22-13-9-18(2)15-19(22)3)31-24-16-21(12-14-23(24)28)26(30)29-27(4,5)6/h7-16,25H,1-6H3,(H,29,30)
InChIKeyQUAVSCZUXQDGCX-UHFFFAOYSA-N
XLogP6.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide?
The IUPAC name of N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide (CID 163913276) is N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide.
What is the SMILES notation for N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide?
The canonical SMILES for N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide is Cc1ccc(C(Oc2cc(C(=O)NC(C)(C)C)ccc2F)c2ccc(C)cc2C)cc1.
What is the InChIKey of N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide?
The InChIKey is QUAVSCZUXQDGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-17-7-10-20(11-8-17)25(22-13-9-18(2)15-19(22)3)31-24-16-21(12-14-23(24)28)26(30)29-27(4,5)6/h7-16,25H,1-6H3,(H,29,30).
What are the key properties of N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide?
N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide has a molecular weight of 419.54 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[(2,4-dimethylphenyl)-(4-methylphenyl)methoxy]-4-fluorobenzamide is sourced from PubChem (CID 163913276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).