4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid

C36H54FNO4 — CID 143059972

IUPAC4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid
SMILESCC.CC(C)(C)c1ccc(N)cc1.CC(C)c1ccc(OCCCC(=O)O)cc1.COc1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C13H18O3.C11H15FO.C10H15N.C2H6/c1-10(2)11-5-7-12(8-6-11)16-9-3-4-13(14)15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,14,15);5-7H,1-4H3;4-7H,11H2,1-3H3;1-2H3
InChIKeyIOPPUTZQFAYCDV-UHFFFAOYSA-N
MW583.83 g/mol
LogP9.78
Rot. Bonds7

About 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid

4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid (PubChem CID 143059972) has the molecular formula C36H54FNO4 and a molecular weight of 583.83 g/mol. Its IUPAC name is 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid.

Molecular Properties

Compound Name4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid
PubChem CID143059972
Molecular FormulaC36H54FNO4
Molecular Weight583.83 g/mol
Exact Mass583.40
IUPAC Name4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid
SMILESCC.CC(C)(C)c1ccc(N)cc1.CC(C)c1ccc(OCCCC(=O)O)cc1.COc1ccc(C(C)(C)C)cc1F
InChIInChI=1S/C13H18O3.C11H15FO.C10H15N.C2H6/c1-10(2)11-5-7-12(8-6-11)16-9-3-4-13(14)15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,14,15);5-7H,1-4H3;4-7H,11H2,1-3H3;1-2H3
InChIKeyIOPPUTZQFAYCDV-UHFFFAOYSA-N
XLogP9.78
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic 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

4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
4-(4-aminophenoxy)butanoic acid
CID 14451763
3-(4-propan-2-ylphenoxy)propanoic acid
CID 16777434
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
3-(4-chlorophenoxy)-N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]propanamide
CID 51947174
4-butoxy-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzamide
CID 46530040
6-(4-aminophenoxy)hexanoic acid
CID 3028577
4-(4-tert-butylphenoxy)butanamide
CID 82041345
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726
4-(2-amino-4-methoxyphenoxy)butanoic acid
CID 123796019
3-[5-chloro-2-[2-(4-propan-2-ylphenoxy)ethoxy]phenyl]propanoic acid
CID 20989531

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid?
The IUPAC name of 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid (CID 143059972) is 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid.
What is the SMILES notation for 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid?
The canonical SMILES for 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid is CC.CC(C)(C)c1ccc(N)cc1.CC(C)c1ccc(OCCCC(=O)O)cc1.COc1ccc(C(C)(C)C)cc1F.
What is the InChIKey of 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid?
The InChIKey is IOPPUTZQFAYCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3.C11H15FO.C10H15N.C2H6/c1-10(2)11-5-7-12(8-6-11)16-9-3-4-13(14)15;1-11(2,3)8-5-6-10(13-4)9(12)7-8;1-10(2,3)8-4-6-9(11)7-5-8;1-2/h5-8,10H,3-4,9H2,1-2H3,(H,14,15);5-7H,1-4H3;4-7H,11H2,1-3H3;1-2H3.
What are the key properties of 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid?
4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid has a molecular weight of 583.83 g/mol, XLogP of 9.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;4-tert-butyl-2-fluoro-1-methoxybenzene;ethane;4-(4-propan-2-ylphenoxy)butanoic acid is sourced from PubChem (CID 143059972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).