2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide

C31H36Cl3N3O3 — CID 4914118

IUPAC2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NNc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H36Cl3N3O3/c1-7-30(3,4)20-12-13-26(23(15-20)31(5,6)8-2)40-18-27(38)35-22-11-9-10-19(14-22)29(39)37-36-28-24(33)16-21(32)17-25(28)34/h9-17,36H,7-8,18H2,1-6H3,(H,35,38)(H,37,39)
InChIKeyQIUPYVVOLFKQLS-UHFFFAOYSA-N
MW605.01 g/mol
LogP8.80
Rot. Bonds11

About 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide

2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide (PubChem CID 4914118) has the molecular formula C31H36Cl3N3O3 and a molecular weight of 605.01 g/mol. Its IUPAC name is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide
PubChem CID4914118
Molecular FormulaC31H36Cl3N3O3
Molecular Weight605.01 g/mol
Exact Mass603.18
IUPAC Name2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide
SMILESCCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NNc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1
InChIInChI=1S/C31H36Cl3N3O3/c1-7-30(3,4)20-12-13-26(23(15-20)31(5,6)8-2)40-18-27(38)35-22-11-9-10-19(14-22)29(39)37-36-28-24(33)16-21(32)17-25(28)34/h9-17,36H,7-8,18H2,1-6H3,(H,35,38)(H,37,39)
InChIKeyQIUPYVVOLFKQLS-UHFFFAOYSA-N
XLogP8.80
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.01
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide?
The IUPAC name of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide (CID 4914118) is 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide?
The canonical SMILES for 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide is CCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)NNc3c(Cl)cc(Cl)cc3Cl)c2)c(C(C)(C)CC)c1.
What is the InChIKey of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide?
The InChIKey is QIUPYVVOLFKQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O3/c1-7-30(3,4)20-12-13-26(23(15-20)31(5,6)8-2)40-18-27(38)35-22-11-9-10-19(14-22)29(39)37-36-28-24(33)16-21(32)17-25(28)34/h9-17,36H,7-8,18H2,1-6H3,(H,35,38)(H,37,39).
What are the key properties of 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide?
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide has a molecular weight of 605.01 g/mol, XLogP of 8.80, 11 rotatable bonds, 3 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-[3-[(2,4,6-trichloroanilino)carbamoyl]phenyl]acetamide is sourced from PubChem (CID 4914118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).