N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide

C37H46F2N2O3 — CID 11570741

IUPACN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-22-10-9-21-40-33(42)12-8-7-11-30(25-13-17-28(38)18-14-25)26-15-19-29(39)20-16-26/h9-10,13-20,23-24,30,43H,7-8,11-12,21-22H2,1-6H3,(H,40,42)(H,41,44)/b10-9+
InChIKeyNGYYZECRZFSMIX-MDZDMXLPSA-N
MW604.78 g/mol
LogP8.06
Rot. Bonds12

About N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide (PubChem CID 11570741) has the molecular formula C37H46F2N2O3 and a molecular weight of 604.78 g/mol. Its IUPAC name is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide
PubChem CID11570741
Molecular FormulaC37H46F2N2O3
Molecular Weight604.78 g/mol
Exact Mass604.35
IUPAC NameN-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide
SMILESCC(C)(C)c1cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-22-10-9-21-40-33(42)12-8-7-11-30(25-13-17-28(38)18-14-25)26-15-19-29(39)20-16-26/h9-10,13-20,23-24,30,43H,7-8,11-12,21-22H2,1-6H3,(H,40,42)(H,41,44)/b10-9+
InChIKeyNGYYZECRZFSMIX-MDZDMXLPSA-N
XLogP8.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.78
LogP ≤ 58.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide?
The IUPAC name of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide (CID 11570741) is N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide is CC(C)(C)c1cc(C(=O)NC/C=C/CNC(=O)CCCCC(c2ccc(F)cc2)c2ccc(F)cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide?
The InChIKey is NGYYZECRZFSMIX-MDZDMXLPSA-N. The full InChI is InChI=1S/C37H46F2N2O3/c1-36(2,3)31-23-27(24-32(34(31)43)37(4,5)6)35(44)41-22-10-9-21-40-33(42)12-8-7-11-30(25-13-17-28(38)18-14-25)26-15-19-29(39)20-16-26/h9-10,13-20,23-24,30,43H,7-8,11-12,21-22H2,1-6H3,(H,40,42)(H,41,44)/b10-9+.
What are the key properties of N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide?
N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide has a molecular weight of 604.78 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide is sourced from PubChem (CID 11570741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).