2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide

C35H46FN3O4 — CID 14029125

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide (PubChem CID 14029125) has the molecular formula C35H46FN3O4 and a molecular weight of 591.77 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide.

Molecular Properties

• Compound Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
• PubChem CID: 14029125
• Molecular Formula: C35H46FN3O4
• Molecular Weight: 591.77 g/mol
• Exact Mass: 591.35
• IUPAC Name: 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide
• SMILES: CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2ccc(F)cc2)c(O)c1
• InChI: InChI=1S/C35H46FN3O4/c1-8-11-12-31(43-30-20-13-23(34(4,5)9-2)21-27(30)35(6,7)10-3)32(41)37-26-18-19-28(29(40)22-26)39-33(42)38-25-16-14-24(36)15-17-25/h13-22,31,40H,8-12H2,1-7H3,(H,37,41)(H2,38,39,42)
• InChIKey: UXKZLSZUMYOIIR-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.77
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?

The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide (CID 14029125) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide.

What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?

The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide is CCCCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(NC(=O)Nc2ccc(F)cc2)c(O)c1.

What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?

The InChIKey is UXKZLSZUMYOIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O4/c1-8-11-12-31(43-30-20-13-23(34(4,5)9-2)21-27(30)35(6,7)10-3)32(41)37-26-18-19-28(29(40)22-26)39-33(42)38-25-16-14-24(36)15-17-25/h13-22,31,40H,8-12H2,1-7H3,(H,37,41)(H2,38,39,42).

What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide?

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide has a molecular weight of 591.77 g/mol, XLogP of 9.13, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-[(4-fluorophenyl)carbamoylamino]-3-hydroxyphenyl]hexanamide is sourced from PubChem (CID 14029125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).