butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate

C26H35NO4 — CID 19237060

IUPACbutyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-5-7-18-31-25(29)20-10-14-22(15-11-20)27-24(28)9-8-19-30-23-16-12-21(13-17-23)26(3,4)6-2/h10-17H,5-9,18-19H2,1-4H3,(H,27,28)
InChIKeyOOOCFZBPAHUXMU-UHFFFAOYSA-N
MW425.57 g/mol
LogP6.13
Rot. Bonds12

About butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate

butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate (PubChem CID 19237060) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
PubChem CID19237060
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Namebutyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)cc1
InChIInChI=1S/C26H35NO4/c1-5-7-18-31-25(29)20-10-14-22(15-11-20)27-24(28)9-8-19-30-23-16-12-21(13-17-23)26(3,4)6-2/h10-17H,5-9,18-19H2,1-4H3,(H,27,28)
InChIKeyOOOCFZBPAHUXMU-UHFFFAOYSA-N
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate 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

propyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173583
butyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7926976
butyl 4-[4-(4-ethylphenoxy)butanoylamino]benzoate
CID 19173521
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
butyl 4-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoate
CID 3537065
methyl 4-[4-(4-tert-butylphenoxy)butanoylamino]benzoate
CID 19173575
butyl 4-(decanoylamino)benzoate
CID 3404776
4-[4-(4-tert-butylphenoxy)butanoylamino]benzamide
CID 2677123
propyl 4-[[2-(4-butoxyanilino)acetyl]amino]benzoate
CID 54820220
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[5-(diethylamino)pentanoylamino]benzoate;hydrochloride
CID 54599614

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate?
The IUPAC name of butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate (CID 19237060) is butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate.
What is the SMILES notation for butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate?
The canonical SMILES for butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate is CCCCOC(=O)c1ccc(NC(=O)CCCOc2ccc(C(C)(C)CC)cc2)cc1.
What is the InChIKey of butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate?
The InChIKey is OOOCFZBPAHUXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO4/c1-5-7-18-31-25(29)20-10-14-22(15-11-20)27-24(28)9-8-19-30-23-16-12-21(13-17-23)26(3,4)6-2/h10-17H,5-9,18-19H2,1-4H3,(H,27,28).
What are the key properties of butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate?
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate has a molecular weight of 425.57 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate is sourced from PubChem (CID 19237060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).